REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jtg_1_C DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPVA MATTLRKLLT GELLTLASRQ QLIDWMEAXX VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.279 175.328 -0.081 0.000 0.993 26 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 26 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 27 P HA -0.168 nan 4.420 nan 0.000 0.216 27 P C 1.175 178.488 177.300 0.023 0.000 1.154 27 P CA 1.466 64.549 63.100 -0.028 0.000 0.865 27 P CB 0.495 32.132 31.700 -0.105 0.000 0.789 28 E N -1.209 119.060 120.200 0.114 0.000 2.118 28 E HA -0.127 4.198 4.350 -0.042 0.000 0.195 28 E C 1.938 178.401 176.600 -0.229 0.000 0.992 28 E CA 1.488 57.749 56.400 -0.232 0.000 0.804 28 E CB -1.287 27.889 29.700 -0.874 0.000 0.741 28 E HN 0.205 nan 8.360 nan 0.000 0.458 29 T N 0.545 114.989 114.554 -0.183 0.000 2.821 29 T HA -0.059 4.266 4.350 -0.042 0.000 0.267 29 T C 1.869 176.419 174.700 -0.250 0.000 1.046 29 T CA 0.752 62.742 62.100 -0.183 0.000 1.139 29 T CB -0.169 68.646 68.868 -0.088 0.000 0.871 29 T HN 0.116 nan 8.240 nan 0.000 0.454 30 L N 0.748 121.865 121.223 -0.177 0.000 2.083 30 L HA -0.077 4.238 4.340 -0.042 0.000 0.209 30 L C 2.595 179.302 176.870 -0.271 0.000 1.083 30 L CA 0.845 55.550 54.840 -0.224 0.000 0.752 30 L CB -0.555 41.445 42.059 -0.098 0.000 0.899 30 L HN 0.167 nan 8.230 nan 0.000 0.433 31 V N -0.012 119.789 119.914 -0.188 0.000 2.427 31 V HA -0.264 3.831 4.120 -0.042 0.000 0.248 31 V C 2.523 178.503 176.094 -0.190 0.000 1.051 31 V CA 1.763 63.965 62.300 -0.164 0.000 1.048 31 V CB -0.404 31.354 31.823 -0.109 0.000 0.666 31 V HN 0.373 nan 8.190 nan 0.000 0.456 32 K N 0.480 120.760 120.400 -0.200 0.000 2.097 32 K HA -0.101 4.194 4.320 -0.042 0.000 0.205 32 K C 1.849 178.303 176.600 -0.242 0.000 1.050 32 K CA 1.623 57.796 56.287 -0.189 0.000 0.938 32 K CB -0.700 31.695 32.500 -0.175 0.000 0.718 32 K HN 0.262 nan 8.250 nan 0.000 0.442 33 V N 0.823 120.524 119.914 -0.356 0.000 2.295 33 V HA -0.217 3.878 4.120 -0.042 0.000 0.246 33 V C 2.284 178.116 176.094 -0.437 0.000 1.049 33 V CA 2.062 64.104 62.300 -0.430 0.000 1.024 33 V CB -0.435 31.024 31.823 -0.606 0.000 0.648 33 V HN 0.314 nan 8.190 nan 0.000 0.447 34 K N 0.131 120.223 120.400 -0.513 0.000 2.057 34 K HA -0.208 4.087 4.320 -0.042 0.000 0.207 34 K C 1.886 178.384 176.600 -0.171 0.000 1.049 34 K CA 1.723 57.780 56.287 -0.384 0.000 0.931 34 K CB -0.416 31.906 32.500 -0.297 0.000 0.714 34 K HN 0.539 nan 8.250 nan 0.000 0.440 35 D N -0.262 120.045 120.400 -0.155 0.000 2.123 35 D HA -0.140 4.475 4.640 -0.042 0.000 0.196 35 D C 1.624 177.883 176.300 -0.068 0.000 0.992 35 D CA 1.524 55.469 54.000 -0.091 0.000 0.833 35 D CB -0.136 40.611 40.800 -0.090 0.000 0.954 35 D HN 0.233 nan 8.370 nan 0.000 0.455 36 A N 0.461 123.228 122.820 -0.088 0.000 1.940 36 A HA -0.229 4.066 4.320 -0.042 0.000 0.219 36 A C 2.137 179.718 177.584 -0.006 0.000 1.176 36 A CA 1.751 53.759 52.037 -0.049 0.000 0.631 36 A CB -0.684 18.277 19.000 -0.064 0.000 0.814 36 A HN 0.362 nan 8.150 nan 0.000 0.446 37 E N -0.283 119.919 120.200 0.004 0.000 2.077 37 E HA -0.190 4.135 4.350 -0.042 0.000 0.193 37 E C 1.417 178.048 176.600 0.051 0.000 0.989 37 E CA 1.230 57.671 56.400 0.068 0.000 0.800 37 E CB -0.222 29.556 29.700 0.131 0.000 0.746 37 E HN 0.585 nan 8.360 nan 0.000 0.452 38 D N 0.656 121.070 120.400 0.024 0.000 2.117 38 D HA -0.138 4.477 4.640 -0.042 0.000 0.198 38 D C 2.030 178.340 176.300 0.016 0.000 0.982 38 D CA 1.000 55.012 54.000 0.020 0.000 0.828 38 D CB -0.152 40.651 40.800 0.005 0.000 0.967 38 D HN 0.255 nan 8.370 nan 0.000 0.464 39 Q N -0.041 119.764 119.800 0.007 0.000 2.123 39 Q HA 0.010 4.325 4.340 -0.042 0.000 0.199 39 Q C 2.423 178.433 176.000 0.016 0.000 0.966 39 Q CA 0.616 56.423 55.803 0.007 0.000 0.845 39 Q CB 0.118 28.854 28.738 -0.004 0.000 0.907 39 Q HN 0.322 nan 8.270 nan 0.000 0.439 40 L N -0.781 120.457 121.223 0.025 0.000 2.375 40 L HA 0.124 4.439 4.340 -0.042 0.000 0.215 40 L C 1.103 177.999 176.870 0.043 0.000 1.108 40 L CA 0.459 55.321 54.840 0.036 0.000 0.830 40 L CB -0.184 41.904 42.059 0.048 0.000 0.959 40 L HN 0.373 nan 8.230 nan 0.000 0.457 41 G N 0.788 109.615 108.800 0.045 0.000 2.246 41 G HA2 -0.119 3.816 3.960 -0.042 0.000 0.273 41 G HA3 -0.119 3.816 3.960 -0.042 0.000 0.273 41 G C 0.043 174.979 174.900 0.061 0.000 1.055 41 G CA 0.303 45.431 45.100 0.047 0.000 0.851 41 G HN 0.610 nan 8.290 nan 0.000 0.500 42 A N -1.037 121.833 122.820 0.082 0.000 2.567 42 A HA 0.918 5.213 4.320 -0.042 0.000 0.289 42 A C 0.060 177.736 177.584 0.155 0.000 1.177 42 A CA -0.753 51.348 52.037 0.107 0.000 0.694 42 A CB 1.031 20.099 19.000 0.113 0.000 1.292 42 A HN 0.478 nan 8.150 nan 0.000 0.425 43 R N -0.354 120.265 120.500 0.197 0.000 2.410 43 R HA 0.593 4.908 4.340 -0.042 0.000 0.288 43 R C -1.298 175.265 176.300 0.438 0.000 1.051 43 R CA -0.370 55.909 56.100 0.298 0.000 1.021 43 R CB 1.439 31.880 30.300 0.235 0.000 1.032 43 R HN 0.399 nan 8.270 nan 0.000 0.481 44 V N 1.401 121.591 119.914 0.459 0.000 2.588 44 V HA 0.503 4.598 4.120 -0.042 0.000 0.304 44 V C 0.156 176.476 176.094 0.377 0.000 1.042 44 V CA -0.824 61.674 62.300 0.329 0.000 0.877 44 V CB 2.066 34.023 31.823 0.224 0.000 0.996 44 V HN 0.961 nan 8.190 nan 0.000 0.425 45 G N 2.675 111.421 108.800 -0.090 0.000 2.415 45 G HA2 0.644 4.579 3.960 -0.042 0.000 0.327 45 G HA3 0.644 4.579 3.960 -0.042 0.000 0.327 45 G C -1.929 173.027 174.900 0.093 0.000 1.182 45 G CA -0.463 44.594 45.100 -0.071 0.000 0.924 45 G HN 0.610 nan 8.290 nan 0.000 0.470 46 Y N 1.638 121.992 120.300 0.090 0.000 2.479 46 Y HA 0.702 5.227 4.550 -0.042 0.000 0.338 46 Y C -1.515 174.430 175.900 0.075 0.000 1.055 46 Y CA -1.328 56.810 58.100 0.063 0.000 1.023 46 Y CB 2.157 40.679 38.460 0.103 0.000 1.287 46 Y HN 0.615 nan 8.280 nan 0.000 0.447 47 I N 4.388 124.560 120.570 -0.663 0.000 2.692 47 I HA 0.423 4.568 4.170 -0.042 0.000 0.293 47 I C -1.729 173.991 176.117 -0.662 0.000 1.200 47 I CA -0.197 60.805 61.300 -0.497 0.000 1.036 47 I CB 2.123 40.009 38.000 -0.190 0.000 1.258 47 I HN 0.736 nan 8.210 nan 0.000 0.421 48 E N 6.262 126.195 120.200 -0.445 0.000 2.191 48 E HA 0.571 4.895 4.350 -0.042 0.000 0.263 48 E C -1.904 174.603 176.600 -0.155 0.000 0.881 48 E CA -0.740 55.494 56.400 -0.276 0.000 0.757 48 E CB 1.861 31.459 29.700 -0.171 0.000 1.147 48 E HN 0.532 nan 8.360 nan 0.000 0.414 49 L N 3.944 125.100 121.223 -0.112 0.000 2.386 49 L HA 0.347 4.662 4.340 -0.042 0.000 0.271 49 L C -0.776 176.056 176.870 -0.064 0.000 0.993 49 L CA -0.560 54.234 54.840 -0.077 0.000 0.819 49 L CB 1.779 43.804 42.059 -0.056 0.000 1.294 49 L HN 0.478 nan 8.230 nan 0.000 0.414 50 D N 3.361 123.722 120.400 -0.065 0.000 2.371 50 D HA -0.014 4.601 4.640 -0.042 0.000 0.256 50 D C 0.939 177.221 176.300 -0.030 0.000 1.193 50 D CA -0.131 53.834 54.000 -0.059 0.000 0.881 50 D CB 1.340 42.103 40.800 -0.062 0.000 1.143 50 D HN 0.617 nan 8.370 nan 0.000 0.473 51 L N 5.819 127.036 121.223 -0.009 0.000 2.093 51 L HA -0.148 4.167 4.340 -0.042 0.000 0.208 51 L C 1.711 178.574 176.870 -0.011 0.000 1.085 51 L CA 1.516 56.356 54.840 0.001 0.000 0.755 51 L CB -0.489 41.582 42.059 0.021 0.000 0.904 51 L HN 0.428 nan 8.230 nan 0.000 0.435 52 N N -0.784 117.905 118.700 -0.017 0.000 2.109 52 N HA -0.122 4.593 4.740 -0.042 0.000 0.188 52 N C 1.928 177.425 175.510 -0.023 0.000 1.034 52 N CA 1.725 54.762 53.050 -0.021 0.000 0.846 52 N CB -0.464 38.009 38.487 -0.023 0.000 1.010 52 N HN 0.530 nan 8.380 nan 0.000 0.425 53 S N -0.722 114.963 115.700 -0.026 0.000 2.446 53 S HA 0.167 4.612 4.470 -0.042 0.000 0.225 53 S C 1.544 176.127 174.600 -0.028 0.000 1.016 53 S CA 0.940 59.123 58.200 -0.027 0.000 0.943 53 S CB 0.025 63.207 63.200 -0.030 0.000 0.786 53 S HN 0.470 nan 8.310 nan 0.000 0.508 54 G N 1.456 110.239 108.800 -0.029 0.000 2.143 54 G HA2 -0.298 3.637 3.960 -0.042 0.000 0.249 54 G HA3 -0.298 3.637 3.960 -0.042 0.000 0.249 54 G C -0.074 174.805 174.900 -0.034 0.000 0.981 54 G CA 0.389 45.472 45.100 -0.029 0.000 0.665 54 G HN 0.801 nan 8.290 nan 0.000 0.528 55 K N 0.593 120.970 120.400 -0.037 0.000 2.249 55 K HA 0.524 4.819 4.320 -0.042 0.000 0.280 55 K C 0.646 177.219 176.600 -0.045 0.000 1.033 55 K CA -0.809 55.455 56.287 -0.039 0.000 0.946 55 K CB 0.239 32.716 32.500 -0.039 0.000 1.005 55 K HN 0.227 nan 8.250 nan 0.000 0.469 56 I N 6.540 127.086 120.570 -0.040 0.000 2.452 56 I HA -0.059 4.086 4.170 -0.042 0.000 0.287 56 I C 1.099 177.191 176.117 -0.043 0.000 1.079 56 I CA -0.074 61.200 61.300 -0.043 0.000 1.387 56 I CB 0.666 38.647 38.000 -0.031 0.000 1.404 56 I HN 0.671 nan 8.210 nan 0.000 0.522 57 L N 4.604 125.794 121.223 -0.055 0.000 2.298 57 L HA 0.205 4.520 4.340 -0.042 0.000 0.209 57 L C 0.496 177.357 176.870 -0.015 0.000 1.084 57 L CA 0.673 55.483 54.840 -0.050 0.000 0.816 57 L CB -0.002 42.007 42.059 -0.084 0.000 0.967 57 L HN 0.568 nan 8.230 nan 0.000 0.460 58 E N -0.492 119.708 120.200 -0.000 0.000 2.375 58 E HA 0.450 4.775 4.350 -0.042 0.000 0.280 58 E C -1.326 175.321 176.600 0.078 0.000 0.972 58 E CA -0.416 56.031 56.400 0.079 0.000 0.782 58 E CB 1.975 31.786 29.700 0.185 0.000 1.229 58 E HN 0.050 nan 8.360 nan 0.000 0.439 59 S N 1.724 117.523 115.700 0.165 0.000 2.565 59 S HA 0.825 5.270 4.470 -0.042 0.000 0.269 59 S C -1.567 173.242 174.600 0.348 0.000 1.153 59 S CA -0.866 57.447 58.200 0.189 0.000 0.835 59 S CB 1.135 64.384 63.200 0.082 0.000 1.122 59 S HN 0.436 nan 8.310 nan 0.000 0.462 60 F N 1.836 121.886 119.950 0.167 0.000 2.630 60 F HA 0.563 5.065 4.527 -0.043 0.000 0.325 60 F C 0.214 176.113 175.800 0.165 0.000 1.184 60 F CA -0.497 57.596 58.000 0.156 0.000 1.011 60 F CB 1.534 40.636 39.000 0.171 0.000 1.268 60 F HN 0.911 nan 8.300 nan 0.000 0.480 61 R N 3.910 124.184 120.500 -0.378 0.000 3.416 61 R HA -0.156 4.159 4.340 -0.042 0.000 0.263 61 R C -2.075 174.266 176.300 0.069 0.000 1.053 61 R CA 0.683 56.680 56.100 -0.173 0.000 0.705 61 R CB -1.334 28.910 30.300 -0.093 0.000 1.124 61 R HN 0.513 nan 8.270 nan 0.000 0.444 62 P HA -0.174 nan 4.420 nan 0.000 0.221 62 P C 0.220 177.569 177.300 0.082 0.000 1.145 62 P CA 1.342 64.487 63.100 0.075 0.000 0.795 62 P CB 0.240 31.965 31.700 0.041 0.000 0.775 63 E N -0.399 119.833 120.200 0.054 0.000 2.585 63 E HA 0.157 4.482 4.350 -0.042 0.000 0.206 63 E C -0.039 176.578 176.600 0.028 0.000 1.007 63 E CA -0.172 56.252 56.400 0.039 0.000 1.028 63 E CB 0.344 30.049 29.700 0.008 0.000 1.087 63 E HN 0.436 nan 8.360 nan 0.000 0.455 64 E N 0.893 121.135 120.200 0.069 0.000 2.212 64 E HA 0.387 4.712 4.350 -0.042 0.000 0.270 64 E C -0.243 176.330 176.600 -0.044 0.000 0.956 64 E CA -0.749 55.624 56.400 -0.045 0.000 0.825 64 E CB 1.831 31.450 29.700 -0.136 0.000 1.167 64 E HN -0.011 nan 8.360 nan 0.000 0.400 65 R N 1.285 121.668 120.500 -0.195 0.000 2.459 65 R HA 0.476 4.791 4.340 -0.042 0.000 0.281 65 R C -0.774 175.279 176.300 -0.412 0.000 1.050 65 R CA -0.062 55.942 56.100 -0.160 0.000 1.055 65 R CB 0.578 30.800 30.300 -0.129 0.000 1.045 65 R HN 0.336 nan 8.270 nan 0.000 0.495 66 F N 1.118 120.963 119.950 -0.174 0.000 2.613 66 F HA 0.351 4.852 4.527 -0.044 0.000 0.310 66 F C -2.160 173.457 175.800 -0.305 0.000 1.085 66 F CA -2.728 55.137 58.000 -0.225 0.000 0.945 66 F CB 1.969 40.779 39.000 -0.317 0.000 1.298 66 F HN 0.296 nan 8.300 nan 0.000 0.455 67 P HA 0.229 nan 4.420 nan 0.000 0.271 67 P C 0.375 177.605 177.300 -0.118 0.000 1.216 67 P CA 0.036 63.107 63.100 -0.048 0.000 0.771 67 P CB 0.634 32.345 31.700 0.019 0.000 0.864 68 M N 1.792 121.349 119.600 -0.072 0.000 2.288 68 M HA -0.037 4.418 4.480 -0.042 0.000 0.266 68 M C 0.910 177.336 176.300 0.209 0.000 1.072 68 M CA 1.190 56.517 55.300 0.045 0.000 1.132 68 M CB -0.452 32.226 32.600 0.130 0.000 1.386 68 M HN 0.429 nan 8.290 nan 0.000 0.432 69 M N -1.397 118.298 119.600 0.158 0.000 7.319 69 M HA -0.344 4.111 4.480 -0.042 0.000 0.104 69 M C 1.053 177.533 176.300 0.301 0.000 0.480 69 M CA 1.059 56.469 55.300 0.184 0.000 1.311 69 M CB -1.309 31.384 32.600 0.155 0.000 0.421 69 M HN 0.020 nan 8.290 nan 0.000 0.175 70 S N -0.111 115.708 115.700 0.198 0.000 2.537 70 S HA -0.088 4.357 4.470 -0.042 0.000 0.240 70 S C 1.574 176.197 174.600 0.039 0.000 0.981 70 S CA 1.491 59.762 58.200 0.119 0.000 0.948 70 S CB -0.743 62.456 63.200 -0.002 0.000 0.759 70 S HN 0.786 nan 8.310 nan 0.000 0.531 71 T N 0.334 114.975 114.554 0.145 0.000 2.929 71 T HA -0.132 4.192 4.350 -0.042 0.000 0.271 71 T C 1.539 176.301 174.700 0.102 0.000 1.085 71 T CA 0.936 63.104 62.100 0.114 0.000 1.125 71 T CB -0.836 68.162 68.868 0.216 0.000 0.874 71 T HN 0.592 nan 8.240 nan 0.000 0.494 72 F N 1.748 121.734 119.950 0.060 0.000 2.451 72 F HA 0.275 4.765 4.527 -0.061 0.000 0.299 72 F C 1.876 177.682 175.800 0.010 0.000 1.101 72 F CA 0.191 58.213 58.000 0.037 0.000 1.436 72 F CB -0.490 38.515 39.000 0.009 0.000 1.074 72 F HN 0.034 nan 8.300 nan 0.000 0.553 73 K N 0.782 120.621 120.400 -0.934 0.000 2.280 73 K HA -0.065 4.230 4.320 -0.042 0.000 0.202 73 K C 2.017 178.395 176.600 -0.370 0.000 1.047 73 K CA 1.179 56.940 56.287 -0.876 0.000 0.942 73 K CB -0.274 31.816 32.500 -0.684 0.000 0.739 73 K HN 0.295 nan 8.250 nan 0.000 0.457 74 V N 1.656 121.460 119.914 -0.184 0.000 2.358 74 V HA -0.216 3.879 4.120 -0.042 0.000 0.246 74 V C 2.087 178.184 176.094 0.004 0.000 1.047 74 V CA 1.494 63.768 62.300 -0.043 0.000 1.035 74 V CB -0.366 31.468 31.823 0.019 0.000 0.658 74 V HN 0.285 nan 8.190 nan 0.000 0.452 75 L N -0.696 120.545 121.223 0.030 0.000 2.046 75 L HA -0.182 4.133 4.340 -0.042 0.000 0.208 75 L C 2.502 179.392 176.870 0.033 0.000 1.077 75 L CA 1.318 56.222 54.840 0.107 0.000 0.747 75 L CB -0.736 41.435 42.059 0.187 0.000 0.896 75 L HN 0.355 nan 8.230 nan 0.000 0.432 76 L N -0.098 121.108 121.223 -0.029 0.000 2.017 76 L HA -0.209 4.106 4.340 -0.042 0.000 0.208 76 L C 2.474 179.268 176.870 -0.128 0.000 1.073 76 L CA 1.870 56.662 54.840 -0.081 0.000 0.745 76 L CB -0.682 41.303 42.059 -0.123 0.000 0.894 76 L HN 0.231 nan 8.230 nan 0.000 0.432 77 c N 0.245 118.777 118.600 -0.113 0.000 2.432 77 c HA 0.049 4.594 4.570 -0.042 0.000 0.282 77 c C 2.723 176.835 174.090 0.037 0.000 1.388 77 c CA 0.394 56.695 56.329 -0.047 0.000 1.777 77 c CB -1.931 40.544 42.510 -0.059 0.000 1.882 77 c HN 0.784 nan 8.230 nan 0.000 0.520 78 G N 0.509 109.321 108.800 0.020 0.000 2.402 78 G HA2 -0.013 3.921 3.960 -0.042 0.000 0.216 78 G HA3 -0.013 3.921 3.960 -0.042 0.000 0.216 78 G C 1.862 176.690 174.900 -0.120 0.000 1.162 78 G CA 0.929 46.060 45.100 0.052 0.000 0.777 78 G HN 0.577 nan 8.290 nan 0.000 0.539 79 A N 0.101 122.652 122.820 -0.448 0.000 1.930 79 A HA 0.133 4.428 4.320 -0.042 0.000 0.217 79 A C 2.574 179.922 177.584 -0.393 0.000 1.175 79 A CA 1.648 53.111 52.037 -0.957 0.000 0.627 79 A CB -0.512 17.824 19.000 -1.107 0.000 0.815 79 A HN 0.232 nan 8.150 nan 0.000 0.443 80 V N 0.032 119.824 119.914 -0.203 0.000 2.358 80 V HA -0.231 3.864 4.120 -0.042 0.000 0.246 80 V C 2.527 178.613 176.094 -0.013 0.000 1.047 80 V CA 1.882 64.132 62.300 -0.082 0.000 1.035 80 V CB -0.678 31.119 31.823 -0.043 0.000 0.658 80 V HN 0.571 nan 8.190 nan 0.000 0.452 81 L N 0.705 121.945 121.223 0.029 0.000 2.141 81 L HA -0.143 4.172 4.340 -0.042 0.000 0.209 81 L C 2.700 179.598 176.870 0.047 0.000 1.094 81 L CA 1.707 56.587 54.840 0.066 0.000 0.763 81 L CB -0.626 41.489 42.059 0.093 0.000 0.908 81 L HN 0.560 nan 8.230 nan 0.000 0.437 82 S N -0.212 115.509 115.700 0.036 0.000 2.402 82 S HA -0.166 4.279 4.470 -0.042 0.000 0.229 82 S C 2.062 176.698 174.600 0.061 0.000 1.021 82 S CA 0.618 58.870 58.200 0.086 0.000 0.974 82 S CB -0.266 63.056 63.200 0.204 0.000 0.800 82 S HN 0.383 nan 8.310 nan 0.000 0.484 83 R N 0.431 120.943 120.500 0.021 0.000 2.115 83 R HA 0.227 4.542 4.340 -0.042 0.000 0.226 83 R C 2.247 178.566 176.300 0.032 0.000 1.100 83 R CA 1.393 57.508 56.100 0.025 0.000 0.980 83 R CB -0.478 29.824 30.300 0.003 0.000 0.875 83 R HN 0.458 nan 8.270 nan 0.000 0.445 84 I N 0.965 121.555 120.570 0.033 0.000 2.202 84 I HA -0.258 3.887 4.170 -0.042 0.000 0.242 84 I C 1.534 177.671 176.117 0.033 0.000 1.091 84 I CA 1.236 62.558 61.300 0.036 0.000 1.368 84 I CB -0.246 37.781 38.000 0.044 0.000 1.058 84 I HN 0.080 nan 8.210 nan 0.000 0.410 85 D N 1.177 121.599 120.400 0.037 0.000 2.149 85 D HA -0.157 4.458 4.640 -0.042 0.000 0.198 85 D C 1.989 178.310 176.300 0.035 0.000 0.990 85 D CA 1.540 55.561 54.000 0.035 0.000 0.839 85 D CB -0.119 40.707 40.800 0.044 0.000 0.948 85 D HN 0.343 nan 8.370 nan 0.000 0.460 86 A N -0.455 122.390 122.820 0.041 0.000 2.259 86 A HA 0.394 4.689 4.320 -0.042 0.000 0.208 86 A C 1.706 179.310 177.584 0.033 0.000 1.201 86 A CA 1.000 53.061 52.037 0.040 0.000 0.824 86 A CB -0.375 18.654 19.000 0.049 0.000 0.838 86 A HN 0.249 nan 8.150 nan 0.000 0.485 87 G N -1.216 107.602 108.800 0.030 0.000 2.153 87 G HA2 -0.267 3.668 3.960 -0.042 0.000 0.252 87 G HA3 -0.267 3.668 3.960 -0.042 0.000 0.252 87 G C 0.625 175.541 174.900 0.028 0.000 0.994 87 G CA 0.596 45.712 45.100 0.027 0.000 0.698 87 G HN 0.451 nan 8.290 nan 0.000 0.521 88 Q N -0.657 119.161 119.800 0.030 0.000 2.319 88 Q HA 0.326 4.641 4.340 -0.042 0.000 0.202 88 Q C 0.766 176.783 176.000 0.029 0.000 0.896 88 Q CA 1.043 56.864 55.803 0.029 0.000 0.942 88 Q CB 1.043 29.800 28.738 0.031 0.000 1.083 88 Q HN 0.773 nan 8.270 nan 0.000 0.510 89 E N -0.086 120.132 120.200 0.029 0.000 2.412 89 E HA 0.312 4.637 4.350 -0.042 0.000 0.279 89 E C -1.509 175.111 176.600 0.034 0.000 0.984 89 E CA -0.411 56.008 56.400 0.030 0.000 0.788 89 E CB 1.301 31.017 29.700 0.027 0.000 1.277 89 E HN -0.220 nan 8.360 nan 0.000 0.455 90 Q N 2.777 122.599 119.800 0.036 0.000 2.347 90 Q HA 0.352 4.667 4.340 -0.042 0.000 0.271 90 Q C 0.496 176.524 176.000 0.047 0.000 1.064 90 Q CA -0.508 55.318 55.803 0.038 0.000 0.800 90 Q CB 2.041 30.799 28.738 0.034 0.000 1.304 90 Q HN 0.718 nan 8.270 nan 0.000 0.438 91 L N 0.728 121.985 121.223 0.057 0.000 2.127 91 L HA -0.131 4.184 4.340 -0.042 0.000 0.211 91 L C 1.688 178.594 176.870 0.060 0.000 1.089 91 L CA 1.703 56.590 54.840 0.079 0.000 0.757 91 L CB -0.076 42.037 42.059 0.091 0.000 0.899 91 L HN 0.781 nan 8.230 nan 0.000 0.434 92 G N -0.778 108.048 108.800 0.044 0.000 3.088 92 G HA2 -0.037 3.898 3.960 -0.042 0.000 0.212 92 G HA3 -0.037 3.898 3.960 -0.042 0.000 0.212 92 G C 0.706 175.622 174.900 0.027 0.000 1.173 92 G CA -0.459 44.661 45.100 0.033 0.000 0.779 92 G HN 0.146 nan 8.290 nan 0.000 0.540 93 R N 0.887 121.405 120.500 0.030 0.000 2.401 93 R HA 0.269 4.584 4.340 -0.042 0.000 0.299 93 R C 0.180 176.489 176.300 0.015 0.000 1.064 93 R CA -0.588 55.530 56.100 0.030 0.000 1.000 93 R CB 0.356 30.678 30.300 0.036 0.000 0.973 93 R HN 0.137 nan 8.270 nan 0.000 0.438 94 R N 5.009 125.514 120.500 0.008 0.000 2.308 94 R HA 0.245 4.560 4.340 -0.042 0.000 0.305 94 R C -0.604 175.660 176.300 -0.059 0.000 1.053 94 R CA -0.314 55.749 56.100 -0.062 0.000 0.957 94 R CB 0.664 30.899 30.300 -0.108 0.000 1.022 94 R HN 0.589 nan 8.270 nan 0.000 0.461 95 I N 4.759 125.282 120.570 -0.077 0.000 2.354 95 I HA 0.223 4.368 4.170 -0.042 0.000 0.292 95 I C -0.140 175.958 176.117 -0.032 0.000 0.989 95 I CA -0.711 60.603 61.300 0.024 0.000 1.188 95 I CB 1.345 39.396 38.000 0.086 0.000 1.342 95 I HN 0.528 nan 8.210 nan 0.000 0.457 96 H N 6.962 126.095 119.070 0.104 0.000 2.556 96 H HA 0.322 4.852 4.556 -0.043 0.000 0.310 96 H C -0.928 174.439 175.328 0.064 0.000 1.057 96 H CA -0.230 55.822 56.048 0.007 0.000 1.264 96 H CB 1.136 30.883 29.762 -0.025 0.000 1.404 96 H HN 0.498 nan 8.280 nan 0.000 0.462 97 Y N 0.703 121.060 120.300 0.094 0.000 2.753 97 Y HA 0.659 5.240 4.550 0.052 0.000 0.324 97 Y C 0.087 176.022 175.900 0.059 0.000 1.147 97 Y CA -1.200 56.938 58.100 0.064 0.000 1.173 97 Y CB 0.842 39.326 38.460 0.039 0.000 1.361 97 Y HN 0.509 nan 8.280 nan 0.000 0.545 98 S N -1.282 114.548 115.700 0.216 0.000 2.776 98 S HA 0.279 4.724 4.470 -0.042 0.000 0.292 98 S C 0.157 174.845 174.600 0.147 0.000 1.187 98 S CA -0.784 57.474 58.200 0.096 0.000 0.834 98 S CB 1.555 64.787 63.200 0.052 0.000 1.199 98 S HN 0.624 nan 8.310 nan 0.000 0.514 99 Q N 1.254 121.102 119.800 0.079 0.000 2.197 99 Q HA -0.086 4.229 4.340 -0.042 0.000 0.207 99 Q C 1.823 177.861 176.000 0.062 0.000 0.984 99 Q CA 2.026 57.871 55.803 0.070 0.000 0.869 99 Q CB -0.547 28.213 28.738 0.036 0.000 0.906 99 Q HN 0.740 nan 8.270 nan 0.000 0.426 100 N N -0.026 118.703 118.700 0.050 0.000 2.364 100 N HA -0.170 4.544 4.740 -0.042 0.000 0.183 100 N C 0.431 175.956 175.510 0.025 0.000 1.022 100 N CA 1.016 54.081 53.050 0.026 0.000 0.883 100 N CB 0.135 38.630 38.487 0.013 0.000 0.965 100 N HN 0.289 nan 8.380 nan 0.000 0.438 101 D N 0.423 120.861 120.400 0.064 0.000 2.323 101 D HA 0.036 4.651 4.640 -0.042 0.000 0.209 101 D C 0.468 176.785 176.300 0.028 0.000 0.973 101 D CA 0.134 54.159 54.000 0.042 0.000 0.874 101 D CB 0.449 41.296 40.800 0.077 0.000 0.930 101 D HN 0.300 nan 8.370 nan 0.000 0.521 102 L N 1.825 123.081 121.223 0.056 0.000 2.455 102 L HA 0.101 4.416 4.340 -0.042 0.000 0.272 102 L C 0.488 177.375 176.870 0.028 0.000 1.174 102 L CA -0.189 54.678 54.840 0.044 0.000 0.869 102 L CB 0.865 42.962 42.059 0.063 0.000 1.130 102 L HN -0.155 nan 8.230 nan 0.000 0.474 103 V N -0.079 119.854 119.914 0.032 0.000 3.158 103 V HA 0.457 4.552 4.120 -0.042 0.000 0.311 103 V C -0.189 175.928 176.094 0.039 0.000 1.181 103 V CA -1.134 61.189 62.300 0.038 0.000 1.054 103 V CB 1.727 33.587 31.823 0.063 0.000 1.085 103 V HN 0.785 nan 8.190 nan 0.000 0.446 104 E N 0.548 120.766 120.200 0.030 0.000 2.568 104 E HA 0.031 4.356 4.350 -0.042 0.000 0.262 104 E C -1.079 175.574 176.600 0.088 0.000 0.961 104 E CA 0.534 56.922 56.400 -0.021 0.000 0.945 104 E CB -0.112 29.574 29.700 -0.024 0.000 0.924 104 E HN 0.824 nan 8.360 nan 0.000 0.467 105 Y N 1.318 121.632 120.300 0.024 0.000 3.059 105 Y HA -0.216 4.302 4.550 -0.054 0.000 0.171 105 Y C -0.399 175.510 175.900 0.015 0.000 1.717 105 Y CA 0.524 58.637 58.100 0.021 0.000 1.069 105 Y CB -1.461 37.014 38.460 0.025 0.000 1.470 105 Y HN 0.323 nan 8.280 nan 0.000 0.414 106 S N 0.902 116.671 115.700 0.115 0.000 2.204 106 S HA 0.165 4.610 4.470 -0.042 0.000 0.178 106 S C -1.190 173.450 174.600 0.067 0.000 1.493 106 S CA -0.579 57.667 58.200 0.077 0.000 1.266 106 S CB 0.809 64.040 63.200 0.051 0.000 1.232 106 S HN 0.359 nan 8.310 nan 0.000 0.406 107 P HA -0.091 nan 4.420 nan 0.000 0.215 107 P C 1.314 178.652 177.300 0.063 0.000 1.153 107 P CA 1.077 64.213 63.100 0.061 0.000 0.853 107 P CB 0.117 31.857 31.700 0.066 0.000 0.788 108 V N 0.511 120.472 119.914 0.078 0.000 2.446 108 V HA -0.124 3.971 4.120 -0.042 0.000 0.244 108 V C 2.904 179.125 176.094 0.212 0.000 1.039 108 V CA 2.403 64.787 62.300 0.139 0.000 1.045 108 V CB -2.035 29.859 31.823 0.120 0.000 0.681 108 V HN 0.249 nan 8.190 nan 0.000 0.459 109 T N -1.675 112.959 114.554 0.134 0.000 2.867 109 T HA -0.213 4.112 4.350 -0.042 0.000 0.268 109 T C 1.772 176.627 174.700 0.258 0.000 1.057 109 T CA 1.473 63.676 62.100 0.173 0.000 1.136 109 T CB -0.291 68.530 68.868 -0.078 0.000 0.874 109 T HN 0.468 nan 8.240 nan 0.000 0.466 110 E N 1.481 121.768 120.200 0.146 0.000 2.106 110 E HA -0.175 4.150 4.350 -0.042 0.000 0.192 110 E C 2.258 178.902 176.600 0.072 0.000 0.984 110 E CA 0.899 57.370 56.400 0.119 0.000 0.806 110 E CB -0.226 29.511 29.700 0.062 0.000 0.750 110 E HN 0.438 nan 8.360 nan 0.000 0.458 111 K N 0.313 120.723 120.400 0.017 0.000 2.097 111 K HA -0.145 4.150 4.320 -0.042 0.000 0.205 111 K C 1.277 177.738 176.600 -0.231 0.000 1.050 111 K CA 1.021 57.228 56.287 -0.134 0.000 0.938 111 K CB -0.205 32.156 32.500 -0.232 0.000 0.718 111 K HN 0.315 nan 8.250 nan 0.000 0.442 112 H N 0.457 119.583 119.070 0.093 0.000 2.524 112 H HA 0.014 4.540 4.556 -0.050 0.000 0.280 112 H C 1.540 176.861 175.328 -0.012 0.000 1.018 112 H CA -0.083 56.006 56.048 0.068 0.000 1.165 112 H CB 0.429 30.258 29.762 0.111 0.000 1.411 112 H HN 0.076 nan 8.280 nan 0.000 0.569 113 L N 1.638 122.894 121.223 0.055 0.000 2.089 113 L HA -0.196 4.118 4.340 -0.042 0.000 0.213 113 L C 2.435 179.173 176.870 -0.220 0.000 1.079 113 L CA 2.193 56.946 54.840 -0.146 0.000 0.758 113 L CB -0.564 41.491 42.059 -0.006 0.000 0.891 113 L HN 0.304 nan 8.230 nan 0.000 0.433 114 T N -5.719 108.780 114.554 -0.092 0.000 3.081 114 T HA -0.001 4.323 4.350 -0.042 0.000 0.255 114 T C 1.335 176.019 174.700 -0.028 0.000 1.113 114 T CA 0.698 62.760 62.100 -0.063 0.000 1.082 114 T CB -0.298 68.553 68.868 -0.029 0.000 0.939 114 T HN 0.338 nan 8.240 nan 0.000 0.506 115 D N 1.201 121.591 120.400 -0.016 0.000 2.355 115 D HA 0.302 4.917 4.640 -0.042 0.000 0.206 115 D C 1.382 177.647 176.300 -0.058 0.000 1.010 115 D CA 0.924 54.942 54.000 0.030 0.000 0.875 115 D CB 0.273 41.148 40.800 0.125 0.000 0.966 115 D HN 0.658 nan 8.370 nan 0.000 0.512 116 G N 0.982 109.673 108.800 -0.182 0.000 2.829 116 G HA2 -0.185 3.750 3.960 -0.042 0.000 0.628 116 G HA3 -0.185 3.750 3.960 -0.042 0.000 0.628 116 G C -0.607 174.245 174.900 -0.080 0.000 1.412 116 G CA -0.394 44.519 45.100 -0.312 0.000 0.864 116 G HN 0.099 nan 8.290 nan 0.000 0.544 117 M N 0.539 120.138 119.600 -0.003 0.000 2.470 117 M HA 0.470 4.924 4.480 -0.042 0.000 0.285 117 M C 0.620 176.884 176.300 -0.059 0.000 1.213 117 M CA -0.383 54.890 55.300 -0.044 0.000 0.901 117 M CB 2.694 35.298 32.600 0.007 0.000 1.718 117 M HN 1.152 nan 8.290 nan 0.000 0.469 118 T N -1.207 113.303 114.554 -0.074 0.000 2.788 118 T HA 0.321 4.646 4.350 -0.042 0.000 0.287 118 T C 1.069 175.750 174.700 -0.033 0.000 1.007 118 T CA -0.852 61.224 62.100 -0.039 0.000 1.005 118 T CB 0.921 69.779 68.868 -0.017 0.000 1.012 118 T HN 0.408 nan 8.240 nan 0.000 0.530 119 V N 1.232 121.141 119.914 -0.007 0.000 2.332 119 V HA -0.155 3.940 4.120 -0.042 0.000 0.248 119 V C 3.011 179.099 176.094 -0.010 0.000 1.055 119 V CA 2.284 64.578 62.300 -0.011 0.000 1.038 119 V CB -1.039 30.797 31.823 0.022 0.000 0.651 119 V HN 0.946 nan 8.190 nan 0.000 0.450 120 R N 0.190 120.732 120.500 0.070 0.000 2.083 120 R HA -0.216 4.098 4.340 -0.042 0.000 0.237 120 R C 2.273 178.594 176.300 0.035 0.000 1.137 120 R CA 2.165 58.382 56.100 0.194 0.000 0.951 120 R CB -0.260 30.174 30.300 0.223 0.000 0.851 120 R HN 0.629 nan 8.270 nan 0.000 0.434 121 E N 0.372 120.557 120.200 -0.025 0.000 2.110 121 E HA -0.187 4.137 4.350 -0.042 0.000 0.193 121 E C 2.109 178.600 176.600 -0.183 0.000 0.988 121 E CA 1.303 57.645 56.400 -0.098 0.000 0.804 121 E CB -0.069 29.553 29.700 -0.130 0.000 0.745 121 E HN 0.381 nan 8.360 nan 0.000 0.458 122 L N 0.076 121.187 121.223 -0.187 0.000 2.056 122 L HA -0.182 4.133 4.340 -0.042 0.000 0.207 122 L C 2.534 179.193 176.870 -0.351 0.000 1.078 122 L CA 0.654 55.362 54.840 -0.221 0.000 0.749 122 L CB -0.269 41.688 42.059 -0.171 0.000 0.901 122 L HN 0.285 nan 8.230 nan 0.000 0.433 123 c N -1.383 116.903 118.600 -0.523 0.000 2.440 123 c HA -0.134 4.411 4.570 -0.042 0.000 0.278 123 c C 3.345 176.767 174.090 -1.114 0.000 1.295 123 c CA 1.240 57.028 56.329 -0.901 0.000 1.738 123 c CB -0.445 41.185 42.510 -1.467 0.000 1.987 123 c HN 0.571 nan 8.230 nan 0.000 0.492 124 S N 0.662 115.739 115.700 -1.038 0.000 2.368 124 S HA -0.118 4.327 4.470 -0.042 0.000 0.225 124 S C 2.030 176.416 174.600 -0.357 0.000 1.030 124 S CA 1.674 59.450 58.200 -0.708 0.000 0.999 124 S CB -0.277 62.783 63.200 -0.233 0.000 0.844 124 S HN 0.611 nan 8.310 nan 0.000 0.459 125 A N 1.149 123.803 122.820 -0.276 0.000 1.930 125 A HA 0.253 4.548 4.320 -0.042 0.000 0.217 125 A C 2.437 179.915 177.584 -0.177 0.000 1.175 125 A CA 1.765 53.703 52.037 -0.164 0.000 0.627 125 A CB -1.266 17.664 19.000 -0.116 0.000 0.815 125 A HN 0.750 nan 8.150 nan 0.000 0.443 126 A N -0.291 122.378 122.820 -0.251 0.000 1.898 126 A HA 0.008 4.303 4.320 -0.042 0.000 0.216 126 A C 2.105 179.550 177.584 -0.232 0.000 1.181 126 A CA 1.494 53.388 52.037 -0.237 0.000 0.620 126 A CB -0.464 18.360 19.000 -0.293 0.000 0.819 126 A HN 0.480 nan 8.150 nan 0.000 0.442 127 I N -0.328 120.081 120.570 -0.268 0.000 2.400 127 I HA -0.139 4.006 4.170 -0.042 0.000 0.248 127 I C 2.779 178.831 176.117 -0.108 0.000 1.109 127 I CA 1.676 62.867 61.300 -0.182 0.000 1.425 127 I CB -0.257 37.648 38.000 -0.158 0.000 1.094 127 I HN 0.515 nan 8.210 nan 0.000 0.425 128 T N -1.598 112.895 114.554 -0.101 0.000 2.978 128 T HA 0.041 4.366 4.350 -0.042 0.000 0.262 128 T C 1.496 176.168 174.700 -0.047 0.000 1.063 128 T CA 0.611 62.682 62.100 -0.047 0.000 1.140 128 T CB 0.126 68.986 68.868 -0.014 0.000 0.886 128 T HN 0.083 nan 8.240 nan 0.000 0.470 129 M N 0.633 120.196 119.600 -0.061 0.000 2.347 129 M HA 0.395 4.850 4.480 -0.042 0.000 0.302 129 M C 0.626 176.897 176.300 -0.048 0.000 1.051 129 M CA -0.062 55.215 55.300 -0.039 0.000 0.988 129 M CB 0.061 32.651 32.600 -0.017 0.000 1.475 129 M HN 0.224 nan 8.290 nan 0.000 0.530 130 S N 2.433 118.085 115.700 -0.079 0.000 3.521 130 S HA -0.131 4.314 4.470 -0.042 0.000 0.362 130 S C 0.197 174.767 174.600 -0.051 0.000 1.044 130 S CA 0.645 58.793 58.200 -0.088 0.000 1.091 130 S CB -1.389 61.748 63.200 -0.104 0.000 0.908 130 S HN 0.626 nan 8.310 nan 0.000 0.473 131 D N 0.681 121.054 120.400 -0.046 0.000 2.382 131 D HA 0.108 4.723 4.640 -0.042 0.000 0.259 131 D C 1.153 177.452 176.300 -0.002 0.000 1.224 131 D CA 0.184 54.179 54.000 -0.007 0.000 0.894 131 D CB 0.143 40.924 40.800 -0.032 0.000 1.127 131 D HN 0.546 nan 8.370 nan 0.000 0.487 132 N N 1.619 120.355 118.700 0.061 0.000 2.216 132 N HA -0.112 4.603 4.740 -0.042 0.000 0.183 132 N C 1.428 176.977 175.510 0.065 0.000 1.017 132 N CA 0.860 53.964 53.050 0.090 0.000 0.861 132 N CB 0.308 38.886 38.487 0.151 0.000 0.986 132 N HN 0.365 nan 8.380 nan 0.000 0.428 133 T N 0.652 115.219 114.554 0.021 0.000 2.821 133 T HA -0.066 4.259 4.350 -0.042 0.000 0.267 133 T C 2.045 176.689 174.700 -0.094 0.000 1.046 133 T CA 1.039 63.118 62.100 -0.036 0.000 1.139 133 T CB -0.242 68.570 68.868 -0.093 0.000 0.871 133 T HN 0.293 nan 8.240 nan 0.000 0.454 134 A N 1.618 124.371 122.820 -0.112 0.000 1.883 134 A HA 0.058 4.353 4.320 -0.042 0.000 0.217 134 A C 2.655 180.181 177.584 -0.097 0.000 1.186 134 A CA 1.971 53.920 52.037 -0.146 0.000 0.624 134 A CB -1.175 17.734 19.000 -0.151 0.000 0.822 134 A HN 0.511 nan 8.150 nan 0.000 0.444 135 A N 0.070 122.859 122.820 -0.051 0.000 1.902 135 A HA -0.212 4.083 4.320 -0.042 0.000 0.217 135 A C 1.936 179.585 177.584 0.107 0.000 1.181 135 A CA 1.945 53.981 52.037 -0.002 0.000 0.623 135 A CB -0.655 18.380 19.000 0.058 0.000 0.818 135 A HN 0.547 nan 8.150 nan 0.000 0.443 136 N N 0.161 118.960 118.700 0.165 0.000 2.142 136 N HA -0.075 4.640 4.740 -0.042 0.000 0.186 136 N C 1.632 177.294 175.510 0.253 0.000 1.023 136 N CA 1.311 54.554 53.050 0.321 0.000 0.852 136 N CB -0.531 38.149 38.487 0.321 0.000 0.998 136 N HN 0.513 nan 8.380 nan 0.000 0.424 137 L N 0.405 121.676 121.223 0.079 0.000 2.046 137 L HA -0.124 4.191 4.340 -0.042 0.000 0.208 137 L C 2.123 179.024 176.870 0.053 0.000 1.077 137 L CA 0.873 55.735 54.840 0.036 0.000 0.747 137 L CB -0.454 41.550 42.059 -0.093 0.000 0.896 137 L HN 0.136 nan 8.230 nan 0.000 0.432 138 L N -0.776 120.453 121.223 0.011 0.000 2.093 138 L HA -0.212 4.103 4.340 -0.042 0.000 0.208 138 L C 2.502 179.380 176.870 0.014 0.000 1.085 138 L CA 0.995 55.827 54.840 -0.013 0.000 0.755 138 L CB -0.383 41.633 42.059 -0.073 0.000 0.904 138 L HN 0.243 nan 8.230 nan 0.000 0.435 139 L N -0.749 120.498 121.223 0.040 0.000 2.083 139 L HA -0.213 4.102 4.340 -0.042 0.000 0.209 139 L C 2.622 179.528 176.870 0.060 0.000 1.083 139 L CA 1.402 56.217 54.840 -0.042 0.000 0.752 139 L CB -0.611 41.282 42.059 -0.277 0.000 0.899 139 L HN 0.263 nan 8.230 nan 0.000 0.433 140 T N -1.320 113.386 114.554 0.255 0.000 2.720 140 T HA -0.209 4.116 4.350 -0.042 0.000 0.268 140 T C 1.894 176.681 174.700 0.145 0.000 1.037 140 T CA 1.961 64.237 62.100 0.294 0.000 1.144 140 T CB -0.381 68.636 68.868 0.249 0.000 0.864 140 T HN 0.587 nan 8.240 nan 0.000 0.444 141 T N 1.402 116.009 114.554 0.088 0.000 2.881 141 T HA -0.051 4.274 4.350 -0.042 0.000 0.270 141 T C 1.863 176.583 174.700 0.034 0.000 1.068 141 T CA 1.187 63.319 62.100 0.053 0.000 1.131 141 T CB -0.750 68.136 68.868 0.029 0.000 0.871 141 T HN 0.696 nan 8.240 nan 0.000 0.479 142 I N -3.025 117.555 120.570 0.017 0.000 3.956 142 I HA 0.628 4.773 4.170 -0.042 0.000 0.333 142 I C 1.530 177.657 176.117 0.016 0.000 1.302 142 I CA 0.116 61.413 61.300 -0.005 0.000 1.122 142 I CB -0.082 37.883 38.000 -0.058 0.000 1.013 142 I HN 0.373 nan 8.210 nan 0.000 0.405 143 G N 0.879 109.707 108.800 0.047 0.000 2.168 143 G HA2 0.120 4.055 3.960 -0.042 0.000 0.197 143 G HA3 0.120 4.055 3.960 -0.042 0.000 0.197 143 G C 0.616 175.556 174.900 0.067 0.000 0.997 143 G CA -0.290 44.851 45.100 0.068 0.000 0.658 143 G HN 1.488 nan 8.290 nan 0.000 0.513 144 G N -0.993 107.802 108.800 -0.010 0.000 2.655 144 G HA2 0.223 4.158 3.960 -0.042 0.000 0.680 144 G HA3 0.223 4.158 3.960 -0.042 0.000 0.680 144 G C -0.995 173.713 174.900 -0.319 0.000 1.302 144 G CA 0.177 45.148 45.100 -0.215 0.000 0.872 144 G HN 0.517 nan 8.290 nan 0.000 0.540 145 P HA -0.151 nan 4.420 nan 0.000 0.216 145 P C 2.002 179.198 177.300 -0.174 0.000 1.157 145 P CA 2.513 65.382 63.100 -0.385 0.000 0.880 145 P CB -0.083 31.346 31.700 -0.452 0.000 0.791 146 K N -0.344 119.993 120.400 -0.105 0.000 2.103 146 K HA -0.185 4.110 4.320 -0.042 0.000 0.207 146 K C 1.708 178.300 176.600 -0.013 0.000 1.048 146 K CA 1.446 57.709 56.287 -0.040 0.000 0.930 146 K CB -0.701 31.794 32.500 -0.009 0.000 0.716 146 K HN 0.031 nan 8.250 nan 0.000 0.444 147 E N 0.998 121.190 120.200 -0.013 0.000 2.152 147 E HA -0.107 4.217 4.350 -0.042 0.000 0.192 147 E C 1.995 178.629 176.600 0.057 0.000 0.983 147 E CA 0.582 56.997 56.400 0.025 0.000 0.818 147 E CB -0.210 29.500 29.700 0.017 0.000 0.758 147 E HN 0.285 nan 8.360 nan 0.000 0.467 148 L N 1.070 122.299 121.223 0.010 0.000 2.056 148 L HA -0.095 4.220 4.340 -0.042 0.000 0.207 148 L C 2.073 179.034 176.870 0.151 0.000 1.078 148 L CA 1.792 56.670 54.840 0.063 0.000 0.749 148 L CB -0.896 41.166 42.059 0.006 0.000 0.901 148 L HN -0.004 nan 8.230 nan 0.000 0.433 149 T N -0.003 114.595 114.554 0.073 0.000 2.746 149 T HA -0.159 4.166 4.350 -0.042 0.000 0.267 149 T C 1.923 176.695 174.700 0.119 0.000 1.039 149 T CA 1.362 63.512 62.100 0.083 0.000 1.142 149 T CB -0.552 68.331 68.868 0.025 0.000 0.866 149 T HN 0.521 nan 8.240 nan 0.000 0.444 150 A N 1.150 124.032 122.820 0.103 0.000 1.902 150 A HA -0.055 4.240 4.320 -0.042 0.000 0.217 150 A C 2.016 179.693 177.584 0.155 0.000 1.181 150 A CA 1.485 53.582 52.037 0.101 0.000 0.623 150 A CB -1.012 18.028 19.000 0.068 0.000 0.818 150 A HN 0.513 nan 8.150 nan 0.000 0.443 151 F N 0.607 120.587 119.950 0.050 0.000 2.126 151 F HA -0.162 4.343 4.527 -0.036 0.000 0.299 151 F C 1.852 177.694 175.800 0.071 0.000 1.096 151 F CA 1.794 59.827 58.000 0.055 0.000 1.255 151 F CB -0.260 38.766 39.000 0.044 0.000 0.997 151 F HN 0.149 nan 8.300 nan 0.000 0.479 152 L N -0.590 120.696 121.223 0.106 0.000 2.046 152 L HA -0.241 4.074 4.340 -0.042 0.000 0.208 152 L C 2.532 179.386 176.870 -0.026 0.000 1.077 152 L CA 1.811 56.656 54.840 0.008 0.000 0.747 152 L CB -1.070 41.070 42.059 0.134 0.000 0.896 152 L HN 0.230 nan 8.230 nan 0.000 0.432 153 H N 0.329 119.387 119.070 -0.020 0.000 2.352 153 H HA -0.183 4.347 4.556 -0.043 0.000 0.299 153 H C 2.099 177.405 175.328 -0.036 0.000 1.097 153 H CA 2.076 58.111 56.048 -0.022 0.000 1.311 153 H CB 0.136 29.829 29.762 -0.114 0.000 1.377 153 H HN 0.215 nan 8.280 nan 0.000 0.504 154 N N 0.053 118.762 118.700 0.016 0.000 2.205 154 N HA -0.142 4.573 4.740 -0.042 0.000 0.186 154 N C 1.579 177.007 175.510 -0.136 0.000 1.015 154 N CA 1.693 54.716 53.050 -0.045 0.000 0.862 154 N CB -0.204 38.232 38.487 -0.085 0.000 0.986 154 N HN 0.663 nan 8.380 nan 0.000 0.429 155 M N -3.498 115.957 119.600 -0.241 0.000 2.494 155 M HA 0.390 4.845 4.480 -0.042 0.000 0.232 155 M C 0.846 177.067 176.300 -0.132 0.000 1.137 155 M CA 0.561 55.732 55.300 -0.216 0.000 1.012 155 M CB 0.589 32.996 32.600 -0.322 0.000 1.567 155 M HN 0.028 nan 8.290 nan 0.000 0.486 156 G N 0.539 109.278 108.800 -0.102 0.000 2.179 156 G HA2 -0.215 3.720 3.960 -0.042 0.000 0.220 156 G HA3 -0.215 3.720 3.960 -0.042 0.000 0.220 156 G C -0.511 174.279 174.900 -0.184 0.000 0.990 156 G CA 0.055 45.075 45.100 -0.133 0.000 0.646 156 G HN 0.564 nan 8.290 nan 0.000 0.517 157 D N 0.443 120.810 120.400 -0.055 0.000 2.428 157 D HA 0.398 5.013 4.640 -0.042 0.000 0.221 157 D C 1.040 177.406 176.300 0.109 0.000 1.123 157 D CA -0.359 53.631 54.000 -0.016 0.000 0.869 157 D CB -0.128 40.678 40.800 0.011 0.000 1.032 157 D HN 0.570 nan 8.370 nan 0.000 0.506 158 H N 1.797 120.783 119.070 -0.139 0.000 2.551 158 H HA 0.060 4.590 4.556 -0.042 0.000 0.271 158 H C 1.514 176.859 175.328 0.027 0.000 0.984 158 H CA -0.147 55.860 56.048 -0.068 0.000 1.164 158 H CB 1.508 31.217 29.762 -0.088 0.000 1.437 158 H HN 0.277 nan 8.280 nan 0.000 0.550 159 V N -0.127 119.858 119.914 0.118 0.000 2.908 159 V HA 0.067 4.162 4.120 -0.042 0.000 0.240 159 V C 0.757 176.887 176.094 0.059 0.000 1.117 159 V CA 0.440 62.786 62.300 0.076 0.000 1.133 159 V CB 0.559 32.410 31.823 0.046 0.000 0.857 159 V HN 0.089 nan 8.190 nan 0.000 0.478 160 T N 5.177 119.769 114.554 0.062 0.000 2.902 160 T HA 0.354 4.679 4.350 -0.042 0.000 0.301 160 T C -0.089 174.640 174.700 0.049 0.000 1.012 160 T CA 0.246 62.379 62.100 0.055 0.000 1.151 160 T CB -0.129 68.784 68.868 0.076 0.000 0.946 160 T HN 0.826 nan 8.240 nan 0.000 0.542 161 R N 2.056 122.566 120.500 0.017 0.000 2.621 161 R HA 0.723 5.037 4.340 -0.042 0.000 0.284 161 R C -1.838 174.428 176.300 -0.057 0.000 0.998 161 R CA -1.145 54.951 56.100 -0.007 0.000 0.895 161 R CB 1.078 31.372 30.300 -0.011 0.000 1.195 161 R HN 0.404 nan 8.270 nan 0.000 0.450 162 L N 1.928 123.096 121.223 -0.091 0.000 2.322 162 L HA 0.450 4.765 4.340 -0.042 0.000 0.281 162 L C -0.829 175.929 176.870 -0.186 0.000 1.014 162 L CA 0.197 54.917 54.840 -0.200 0.000 0.815 162 L CB 2.025 43.912 42.059 -0.286 0.000 1.247 162 L HN 0.868 nan 8.230 nan 0.000 0.421 163 D N 1.967 122.250 120.400 -0.194 0.000 2.457 163 D HA 0.252 4.867 4.640 -0.042 0.000 0.254 163 D C 0.054 176.275 176.300 -0.132 0.000 1.097 163 D CA 0.111 54.031 54.000 -0.133 0.000 0.870 163 D CB 0.578 41.333 40.800 -0.076 0.000 1.253 163 D HN 0.382 nan 8.370 nan 0.000 0.500 164 R N -0.710 119.684 120.500 -0.177 0.000 2.960 164 R HA 0.569 4.884 4.340 -0.042 0.000 0.249 164 R C -1.129 175.043 176.300 -0.214 0.000 1.192 164 R CA -0.883 55.174 56.100 -0.072 0.000 1.035 164 R CB 1.234 31.539 30.300 0.009 0.000 1.234 164 R HN -0.072 nan 8.270 nan 0.000 0.493 165 W N 0.250 121.502 121.300 -0.081 0.000 2.492 165 W HA 0.331 4.950 4.660 -0.069 0.000 0.373 165 W C 0.251 176.750 176.519 -0.033 0.000 1.323 165 W CA -0.473 56.838 57.345 -0.058 0.000 1.406 165 W CB 0.380 29.830 29.460 -0.018 0.000 1.398 165 W HN 0.139 nan 8.180 nan 0.000 0.671 166 E N 2.151 122.519 120.200 0.280 0.000 2.354 166 E HA 0.084 4.409 4.350 -0.042 0.000 0.269 166 E C -1.558 175.154 176.600 0.186 0.000 1.036 166 E CA -1.265 55.258 56.400 0.205 0.000 0.876 166 E CB 1.016 30.847 29.700 0.219 0.000 1.009 166 E HN 0.122 nan 8.360 nan 0.000 0.416 167 P HA 0.114 nan 4.420 nan 0.000 0.267 167 P C 0.341 177.705 177.300 0.106 0.000 1.289 167 P CA 0.246 63.429 63.100 0.137 0.000 0.866 167 P CB 0.636 32.423 31.700 0.144 0.000 1.309 168 E N 1.125 121.383 120.200 0.095 0.000 2.171 168 E HA -0.168 4.157 4.350 -0.042 0.000 0.197 168 E C 1.803 178.428 176.600 0.042 0.000 0.997 168 E CA 1.231 57.672 56.400 0.068 0.000 0.810 168 E CB -1.150 28.594 29.700 0.073 0.000 0.738 168 E HN 0.316 nan 8.360 nan 0.000 0.467 169 L N -0.700 120.536 121.223 0.021 0.000 2.549 169 L HA 0.000 4.315 4.340 -0.042 0.000 0.230 169 L C 0.977 177.844 176.870 -0.004 0.000 1.162 169 L CA 1.384 56.202 54.840 -0.037 0.000 0.834 169 L CB -0.249 41.716 42.059 -0.156 0.000 0.947 169 L HN -0.030 nan 8.230 nan 0.000 0.452 170 N N 0.383 119.106 118.700 0.037 0.000 2.322 170 N HA -0.058 4.657 4.740 -0.042 0.000 0.194 170 N C 1.360 176.898 175.510 0.047 0.000 1.126 170 N CA 0.425 53.506 53.050 0.053 0.000 0.845 170 N CB 0.255 38.786 38.487 0.074 0.000 0.976 170 N HN 0.638 nan 8.380 nan 0.000 0.475 171 E N 1.528 121.749 120.200 0.036 0.000 2.085 171 E HA -0.130 4.194 4.350 -0.042 0.000 0.194 171 E C 0.306 176.922 176.600 0.028 0.000 0.994 171 E CA 1.214 57.634 56.400 0.032 0.000 0.801 171 E CB -0.021 29.692 29.700 0.023 0.000 0.743 171 E HN 0.261 nan 8.360 nan 0.000 0.453 172 A N 0.093 122.925 122.820 0.019 0.000 2.739 172 A HA -0.177 4.118 4.320 -0.042 0.000 0.296 172 A C 0.100 177.689 177.584 0.008 0.000 1.488 172 A CA 0.520 52.567 52.037 0.017 0.000 0.746 172 A CB -2.108 16.915 19.000 0.038 0.000 1.047 172 A HN 0.278 nan 8.150 nan 0.000 0.477 173 I N 0.386 120.955 120.570 -0.001 0.000 2.618 173 I HA 0.167 4.311 4.170 -0.042 0.000 0.284 173 I C -1.650 174.457 176.117 -0.018 0.000 1.146 173 I CA -1.956 59.341 61.300 -0.005 0.000 1.425 173 I CB -0.125 37.871 38.000 -0.007 0.000 1.383 173 I HN 0.140 nan 8.210 nan 0.000 0.562 174 P HA 0.116 nan 4.420 nan 0.000 0.265 174 P C 0.255 177.531 177.300 -0.041 0.000 1.193 174 P CA 0.331 63.412 63.100 -0.032 0.000 0.765 174 P CB 0.353 32.039 31.700 -0.023 0.000 0.823 175 N N -0.824 117.839 118.700 -0.062 0.000 2.955 175 N HA -0.185 4.529 4.740 -0.042 0.000 0.230 175 N C -0.000 175.478 175.510 -0.054 0.000 0.891 175 N CA 1.101 54.114 53.050 -0.062 0.000 1.002 175 N CB -1.614 36.845 38.487 -0.046 0.000 1.063 175 N HN 0.512 nan 8.380 nan 0.000 0.601 176 D N 1.530 121.902 120.400 -0.047 0.000 2.348 176 D HA 0.167 4.781 4.640 -0.042 0.000 0.253 176 D C 0.832 177.102 176.300 -0.050 0.000 1.161 176 D CA 0.280 54.256 54.000 -0.040 0.000 0.876 176 D CB 0.613 41.396 40.800 -0.030 0.000 1.160 176 D HN 0.173 nan 8.370 nan 0.000 0.459 177 E N 2.243 122.416 120.200 -0.046 0.000 2.489 177 E HA 0.041 4.366 4.350 -0.042 0.000 0.193 177 E C 0.246 176.818 176.600 -0.046 0.000 1.057 177 E CA -0.066 56.304 56.400 -0.050 0.000 0.866 177 E CB 0.442 30.117 29.700 -0.042 0.000 0.916 177 E HN 0.295 nan 8.360 nan 0.000 0.500 178 R N 1.770 122.244 120.500 -0.044 0.000 2.590 178 R HA -0.025 4.289 4.340 -0.042 0.000 0.274 178 R C -0.188 176.074 176.300 -0.064 0.000 1.061 178 R CA 0.274 56.344 56.100 -0.050 0.000 1.081 178 R CB 0.270 30.545 30.300 -0.042 0.000 0.984 178 R HN 0.086 nan 8.270 nan 0.000 0.448 179 D N 0.287 120.636 120.400 -0.085 0.000 2.772 179 D HA -0.158 4.457 4.640 -0.042 0.000 0.233 179 D C -0.180 176.072 176.300 -0.081 0.000 1.143 179 D CA 1.722 55.655 54.000 -0.112 0.000 0.700 179 D CB -1.126 39.595 40.800 -0.131 0.000 1.076 179 D HN 0.736 nan 8.370 nan 0.000 0.430 180 T N -3.887 110.627 114.554 -0.066 0.000 2.940 180 T HA 0.733 5.058 4.350 -0.042 0.000 0.288 180 T C 0.085 174.756 174.700 -0.047 0.000 1.045 180 T CA -0.481 61.578 62.100 -0.068 0.000 1.018 180 T CB 3.415 72.242 68.868 -0.069 0.000 1.151 180 T HN 0.039 nan 8.240 nan 0.000 0.529 181 T N -0.153 114.362 114.554 -0.064 0.000 2.778 181 T HA 0.679 5.004 4.350 -0.042 0.000 0.293 181 T C -1.466 173.248 174.700 0.024 0.000 1.144 181 T CA -0.910 61.184 62.100 -0.010 0.000 1.010 181 T CB 1.504 70.383 68.868 0.019 0.000 1.325 181 T HN 0.730 nan 8.240 nan 0.000 0.515 182 M N 1.954 121.599 119.600 0.075 0.000 2.528 182 M HA 0.381 4.836 4.480 -0.042 0.000 0.321 182 M C -1.856 174.541 176.300 0.162 0.000 1.153 182 M CA -2.211 53.171 55.300 0.136 0.000 0.951 182 M CB 2.465 35.119 32.600 0.091 0.000 1.705 182 M HN 0.376 nan 8.290 nan 0.000 0.451 183 P HA -0.197 nan 4.420 nan 0.000 0.216 183 P C 1.446 178.803 177.300 0.095 0.000 1.154 183 P CA 1.068 64.274 63.100 0.178 0.000 0.865 183 P CB 0.170 31.946 31.700 0.125 0.000 0.789 184 V N -0.621 119.334 119.914 0.068 0.000 2.427 184 V HA -0.199 3.896 4.120 -0.042 0.000 0.248 184 V C 2.082 178.191 176.094 0.026 0.000 1.051 184 V CA 2.254 64.571 62.300 0.028 0.000 1.048 184 V CB -1.292 30.540 31.823 0.015 0.000 0.666 184 V HN 0.053 nan 8.190 nan 0.000 0.456 185 A N -0.333 122.512 122.820 0.042 0.000 1.873 185 A HA -0.213 4.082 4.320 -0.042 0.000 0.215 185 A C 2.178 179.794 177.584 0.053 0.000 1.186 185 A CA 2.317 54.373 52.037 0.033 0.000 0.616 185 A CB -0.685 18.338 19.000 0.038 0.000 0.823 185 A HN 0.573 nan 8.150 nan 0.000 0.442 186 M N 0.538 120.195 119.600 0.095 0.000 2.108 186 M HA -0.057 4.397 4.480 -0.042 0.000 0.261 186 M C 2.119 178.466 176.300 0.078 0.000 1.066 186 M CA 1.840 57.212 55.300 0.121 0.000 1.107 186 M CB -0.766 31.968 32.600 0.222 0.000 1.356 186 M HN 0.368 nan 8.290 nan 0.000 0.406 187 A N -0.802 122.049 122.820 0.051 0.000 1.908 187 A HA -0.185 4.109 4.320 -0.042 0.000 0.218 187 A C 2.269 179.860 177.584 0.012 0.000 1.181 187 A CA 2.591 54.637 52.037 0.015 0.000 0.627 187 A CB -1.650 17.338 19.000 -0.019 0.000 0.818 187 A HN 0.718 nan 8.150 nan 0.000 0.445 188 T N -3.763 110.795 114.554 0.007 0.000 2.857 188 T HA -0.091 4.233 4.350 -0.042 0.000 0.266 188 T C 1.813 176.515 174.700 0.003 0.000 1.048 188 T CA 1.870 63.966 62.100 -0.006 0.000 1.139 188 T CB -0.873 67.981 68.868 -0.024 0.000 0.874 188 T HN 0.288 nan 8.240 nan 0.000 0.455 189 T N 2.129 116.694 114.554 0.019 0.000 2.777 189 T HA 0.069 4.393 4.350 -0.042 0.000 0.266 189 T C 1.759 176.490 174.700 0.052 0.000 1.040 189 T CA 1.108 63.227 62.100 0.032 0.000 1.141 189 T CB -0.485 68.416 68.868 0.056 0.000 0.868 189 T HN 0.202 nan 8.240 nan 0.000 0.444 190 L N 1.361 122.618 121.223 0.057 0.000 2.093 190 L HA 0.084 4.399 4.340 -0.042 0.000 0.208 190 L C 2.484 179.384 176.870 0.051 0.000 1.085 190 L CA 1.669 56.547 54.840 0.064 0.000 0.755 190 L CB -0.513 41.582 42.059 0.061 0.000 0.904 190 L HN 0.067 nan 8.230 nan 0.000 0.435 191 R N -0.432 120.088 120.500 0.033 0.000 2.091 191 R HA -0.177 4.138 4.340 -0.042 0.000 0.238 191 R C 2.235 178.546 176.300 0.019 0.000 1.136 191 R CA 1.658 57.771 56.100 0.022 0.000 0.959 191 R CB -0.124 30.180 30.300 0.006 0.000 0.856 191 R HN 0.352 nan 8.270 nan 0.000 0.437 192 K N 0.311 120.721 120.400 0.016 0.000 2.057 192 K HA -0.120 4.175 4.320 -0.042 0.000 0.206 192 K C 2.183 178.801 176.600 0.030 0.000 1.050 192 K CA 1.317 57.610 56.287 0.010 0.000 0.935 192 K CB -0.137 32.359 32.500 -0.006 0.000 0.715 192 K HN 0.258 nan 8.250 nan 0.000 0.439 193 L N 0.847 122.103 121.223 0.055 0.000 2.056 193 L HA -0.164 4.150 4.340 -0.042 0.000 0.207 193 L C 2.288 179.195 176.870 0.063 0.000 1.078 193 L CA 1.105 55.994 54.840 0.081 0.000 0.749 193 L CB -0.328 41.799 42.059 0.113 0.000 0.901 193 L HN 0.165 nan 8.230 nan 0.000 0.433 194 L N -1.099 120.156 121.223 0.053 0.000 2.341 194 L HA -0.056 4.259 4.340 -0.042 0.000 0.214 194 L C 2.070 178.952 176.870 0.019 0.000 1.115 194 L CA 1.441 56.306 54.840 0.042 0.000 0.820 194 L CB -0.444 41.647 42.059 0.054 0.000 0.944 194 L HN 0.434 nan 8.230 nan 0.000 0.452 195 T N -5.082 109.480 114.554 0.014 0.000 3.009 195 T HA 0.227 4.552 4.350 -0.042 0.000 0.267 195 T C 0.927 175.625 174.700 -0.002 0.000 0.942 195 T CA 0.243 62.343 62.100 -0.001 0.000 0.883 195 T CB 0.173 69.037 68.868 -0.008 0.000 1.192 195 T HN 0.124 nan 8.240 nan 0.000 0.524 196 G N 1.817 110.620 108.800 0.005 0.000 2.588 196 G HA2 0.414 4.349 3.960 -0.042 0.000 0.278 196 G HA3 0.414 4.349 3.960 -0.042 0.000 0.278 196 G C 0.463 175.366 174.900 0.004 0.000 1.307 196 G CA -0.265 44.835 45.100 0.000 0.000 1.016 196 G HN 0.548 nan 8.290 nan 0.000 0.503 197 E N -0.414 119.788 120.200 0.002 0.000 2.419 197 E HA 0.130 4.454 4.350 -0.042 0.000 0.190 197 E C 1.670 178.280 176.600 0.015 0.000 1.040 197 E CA -0.354 56.050 56.400 0.006 0.000 0.900 197 E CB 0.217 29.918 29.700 0.001 0.000 1.054 197 E HN 0.375 nan 8.360 nan 0.000 0.462 198 L N 0.484 121.720 121.223 0.022 0.000 2.056 198 L HA 0.061 4.376 4.340 -0.042 0.000 0.207 198 L C 0.767 177.676 176.870 0.066 0.000 1.078 198 L CA 1.007 55.871 54.840 0.039 0.000 0.749 198 L CB 0.193 42.276 42.059 0.041 0.000 0.901 198 L HN 0.224 nan 8.230 nan 0.000 0.433 199 L N -0.878 120.382 121.223 0.061 0.000 2.334 199 L HA 0.283 4.598 4.340 -0.042 0.000 0.273 199 L C 0.480 177.369 176.870 0.031 0.000 1.013 199 L CA -0.817 54.058 54.840 0.059 0.000 0.816 199 L CB 1.736 43.833 42.059 0.064 0.000 1.278 199 L HN 0.098 nan 8.230 nan 0.000 0.431 200 T N -1.354 113.214 114.554 0.023 0.000 2.734 200 T HA 0.034 4.359 4.350 -0.042 0.000 0.314 200 T C 0.987 175.684 174.700 -0.004 0.000 1.057 200 T CA -0.478 61.627 62.100 0.008 0.000 1.047 200 T CB 0.791 69.662 68.868 0.004 0.000 0.991 200 T HN 0.441 nan 8.240 nan 0.000 0.540 201 L N 1.587 122.803 121.223 -0.012 0.000 2.083 201 L HA 0.096 4.411 4.340 -0.042 0.000 0.209 201 L C 2.793 179.642 176.870 -0.036 0.000 1.083 201 L CA 2.250 57.076 54.840 -0.023 0.000 0.752 201 L CB -1.581 40.464 42.059 -0.024 0.000 0.899 201 L HN 0.959 nan 8.230 nan 0.000 0.433 202 A N -1.937 120.861 122.820 -0.037 0.000 1.902 202 A HA -0.177 4.118 4.320 -0.042 0.000 0.217 202 A C 2.422 179.960 177.584 -0.078 0.000 1.181 202 A CA 1.961 53.965 52.037 -0.056 0.000 0.623 202 A CB -0.816 18.157 19.000 -0.045 0.000 0.818 202 A HN 0.475 nan 8.150 nan 0.000 0.443 203 S N -0.884 114.784 115.700 -0.053 0.000 2.387 203 S HA -0.085 4.360 4.470 -0.042 0.000 0.226 203 S C 2.068 176.627 174.600 -0.067 0.000 1.026 203 S CA 1.069 59.233 58.200 -0.061 0.000 0.972 203 S CB -0.250 62.945 63.200 -0.008 0.000 0.814 203 S HN 0.577 nan 8.310 nan 0.000 0.477 204 R N 0.758 121.236 120.500 -0.038 0.000 2.081 204 R HA -0.087 4.228 4.340 -0.042 0.000 0.235 204 R C 2.525 178.791 176.300 -0.055 0.000 1.131 204 R CA 1.318 57.403 56.100 -0.025 0.000 0.960 204 R CB -0.239 30.054 30.300 -0.012 0.000 0.856 204 R HN 0.223 nan 8.270 nan 0.000 0.436 205 Q N 0.541 120.293 119.800 -0.081 0.000 2.167 205 Q HA -0.191 4.124 4.340 -0.042 0.000 0.202 205 Q C 1.888 177.780 176.000 -0.181 0.000 0.970 205 Q CA 1.607 57.352 55.803 -0.096 0.000 0.855 205 Q CB -0.034 28.651 28.738 -0.088 0.000 0.911 205 Q HN 0.127 nan 8.270 nan 0.000 0.438 206 Q N -0.491 119.142 119.800 -0.279 0.000 2.079 206 Q HA -0.097 4.218 4.340 -0.042 0.000 0.200 206 Q C 1.795 177.379 176.000 -0.693 0.000 0.974 206 Q CA 1.362 56.814 55.803 -0.584 0.000 0.840 206 Q CB -0.524 27.804 28.738 -0.684 0.000 0.898 206 Q HN 0.448 nan 8.270 nan 0.000 0.430 207 L N -0.171 120.864 121.223 -0.314 0.000 2.017 207 L HA -0.063 4.252 4.340 -0.042 0.000 0.208 207 L C 2.065 178.966 176.870 0.052 0.000 1.073 207 L CA 1.656 56.496 54.840 0.001 0.000 0.745 207 L CB -0.549 41.566 42.059 0.092 0.000 0.894 207 L HN 0.373 nan 8.230 nan 0.000 0.432 208 I N -0.350 120.227 120.570 0.012 0.000 2.226 208 I HA -0.297 3.848 4.170 -0.042 0.000 0.245 208 I C 1.993 178.152 176.117 0.070 0.000 1.100 208 I CA 1.357 62.711 61.300 0.090 0.000 1.374 208 I CB -0.499 37.570 38.000 0.115 0.000 1.057 208 I HN 0.300 nan 8.210 nan 0.000 0.413 209 D N -0.067 120.304 120.400 -0.048 0.000 2.144 209 D HA -0.195 4.419 4.640 -0.042 0.000 0.199 209 D C 1.974 178.290 176.300 0.027 0.000 0.984 209 D CA 1.110 55.074 54.000 -0.061 0.000 0.834 209 D CB -0.205 40.479 40.800 -0.194 0.000 0.955 209 D HN 0.389 nan 8.370 nan 0.000 0.465 210 W N 0.702 122.006 121.300 0.006 0.000 2.381 210 W HA 0.053 4.698 4.660 -0.024 0.000 0.301 210 W C 2.312 178.817 176.519 -0.024 0.000 1.205 210 W CA 0.353 57.690 57.345 -0.014 0.000 1.285 210 W CB -0.846 28.601 29.460 -0.022 0.000 1.133 210 W HN 0.068 nan 8.180 nan 0.000 0.521 211 M N -0.295 119.431 119.600 0.210 0.000 2.296 211 M HA -0.148 4.307 4.480 -0.042 0.000 0.265 211 M C 1.884 178.194 176.300 0.017 0.000 1.064 211 M CA 1.483 56.842 55.300 0.097 0.000 1.109 211 M CB -0.556 32.098 32.600 0.091 0.000 1.396 211 M HN -0.032 nan 8.290 nan 0.000 0.430 212 E N 0.789 120.990 120.200 0.001 0.000 2.208 212 E HA 0.006 4.331 4.350 -0.042 0.000 0.193 212 E C 0.630 177.193 176.600 -0.063 0.000 0.988 212 E CA 0.367 56.701 56.400 -0.110 0.000 0.828 212 E CB 0.326 29.961 29.700 -0.107 0.000 0.763 212 E HN 0.438 nan 8.360 nan 0.000 0.478 217 A N 1.258 124.058 122.820 -0.033 0.000 2.370 217 A HA 0.654 4.949 4.320 -0.042 0.000 0.238 217 A C 1.983 179.545 177.584 -0.037 0.000 1.289 217 A CA 0.980 52.996 52.037 -0.036 0.000 0.885 217 A CB -0.737 18.239 19.000 -0.039 0.000 0.961 217 A HN 1.133 nan 8.150 nan 0.000 0.499 218 G N 1.931 110.711 108.800 -0.034 0.000 2.469 218 G HA2 -0.196 3.739 3.960 -0.042 0.000 0.219 218 G HA3 -0.196 3.739 3.960 -0.042 0.000 0.219 218 G C 0.045 174.923 174.900 -0.037 0.000 1.150 218 G CA 1.342 46.420 45.100 -0.036 0.000 0.763 218 G HN 0.558 nan 8.290 nan 0.000 0.561 219 P HA 0.086 nan 4.420 nan 0.000 0.242 219 P C 1.119 178.399 177.300 -0.033 0.000 1.197 219 P CA 0.490 63.572 63.100 -0.030 0.000 0.765 219 P CB 0.134 31.821 31.700 -0.022 0.000 0.936 220 L N -1.146 120.056 121.223 -0.035 0.000 2.568 220 L HA 0.186 4.500 4.340 -0.042 0.000 0.187 220 L C 2.563 179.408 176.870 -0.041 0.000 1.489 220 L CA -0.391 54.428 54.840 -0.035 0.000 3.061 220 L CB -1.152 40.887 42.059 -0.033 0.000 2.895 220 L HN -0.261 nan 8.230 nan 0.000 0.999 221 L N -0.262 120.938 121.223 -0.038 0.000 2.141 221 L HA -0.088 4.226 4.340 -0.042 0.000 0.209 221 L C 2.763 179.590 176.870 -0.070 0.000 1.094 221 L CA 1.066 55.881 54.840 -0.042 0.000 0.763 221 L CB -0.452 41.598 42.059 -0.016 0.000 0.908 221 L HN 0.352 nan 8.230 nan 0.000 0.437 222 R N -0.014 120.445 120.500 -0.068 0.000 2.152 222 R HA -0.124 4.191 4.340 -0.042 0.000 0.232 222 R C 2.503 178.748 176.300 -0.092 0.000 1.117 222 R CA 1.473 57.523 56.100 -0.083 0.000 0.981 222 R CB -0.364 29.894 30.300 -0.069 0.000 0.870 222 R HN 0.441 nan 8.270 nan 0.000 0.451 223 S N -0.076 115.577 115.700 -0.079 0.000 2.507 223 S HA -0.019 4.426 4.470 -0.042 0.000 0.235 223 S C 1.651 176.190 174.600 -0.101 0.000 0.988 223 S CA 0.904 59.058 58.200 -0.078 0.000 0.944 223 S CB 0.280 63.444 63.200 -0.060 0.000 0.762 223 S HN 0.329 nan 8.310 nan 0.000 0.526 224 A N -0.049 122.695 122.820 -0.128 0.000 2.431 224 A HA 0.576 4.870 4.320 -0.042 0.000 0.239 224 A C 0.261 177.682 177.584 -0.273 0.000 1.230 224 A CA -0.460 51.476 52.037 -0.168 0.000 0.928 224 A CB -0.008 18.906 19.000 -0.143 0.000 1.006 224 A HN 0.418 nan 8.150 nan 0.000 0.520 225 L N 1.960 123.020 121.223 -0.272 0.000 2.361 225 L HA 0.398 4.713 4.340 -0.042 0.000 0.278 225 L C -2.257 174.375 176.870 -0.396 0.000 1.113 225 L CA -1.635 52.964 54.840 -0.403 0.000 0.849 225 L CB 0.477 42.390 42.059 -0.244 0.000 1.155 225 L HN 0.071 nan 8.230 nan 0.000 0.452 226 P HA 0.273 nan 4.420 nan 0.000 0.274 226 P C -1.018 176.222 177.300 -0.099 0.000 1.246 226 P CA -0.573 62.306 63.100 -0.369 0.000 0.795 226 P CB 0.543 31.968 31.700 -0.458 0.000 1.006 227 A N 1.269 124.092 122.820 0.005 0.000 2.531 227 A HA 0.403 4.698 4.320 -0.042 0.000 0.236 227 A C 1.531 179.216 177.584 0.169 0.000 1.062 227 A CA 0.791 52.866 52.037 0.064 0.000 0.760 227 A CB -1.394 17.628 19.000 0.037 0.000 0.995 227 A HN 0.896 nan 8.150 nan 0.000 0.501 228 G N 0.436 109.317 108.800 0.135 0.000 2.234 228 G HA2 -0.266 3.669 3.960 -0.042 0.000 0.260 228 G HA3 -0.266 3.669 3.960 -0.042 0.000 0.260 228 G C 0.090 175.095 174.900 0.174 0.000 0.987 228 G CA 0.465 45.642 45.100 0.130 0.000 0.625 228 G HN 0.793 nan 8.290 nan 0.000 0.532 229 W N 0.286 121.556 121.300 -0.050 0.000 2.126 229 W HA 0.657 5.291 4.660 -0.043 0.000 0.346 229 W C 0.586 177.118 176.519 0.022 0.000 1.279 229 W CA -0.597 56.718 57.345 -0.049 0.000 1.259 229 W CB 0.181 29.562 29.460 -0.131 0.000 1.133 229 W HN 0.141 nan 8.180 nan 0.000 0.592 230 F N 4.233 124.258 119.950 0.125 0.000 2.422 230 F HA 0.670 5.171 4.527 -0.042 0.000 0.333 230 F C -0.742 175.123 175.800 0.108 0.000 1.095 230 F CA -1.199 56.845 58.000 0.073 0.000 1.038 230 F CB 0.564 39.573 39.000 0.014 0.000 1.156 230 F HN 0.164 nan 8.300 nan 0.000 0.483 231 I N 4.814 124.933 120.570 -0.750 0.000 2.680 231 I HA 0.675 4.820 4.170 -0.042 0.000 0.291 231 I C -1.858 173.846 176.117 -0.688 0.000 1.244 231 I CA -0.552 60.477 61.300 -0.452 0.000 1.042 231 I CB 1.751 39.661 38.000 -0.150 0.000 1.277 231 I HN 0.802 nan 8.210 nan 0.000 0.423 232 A N 5.798 128.417 122.820 -0.335 0.000 2.332 232 A HA 0.780 5.075 4.320 -0.042 0.000 0.300 232 A C -1.571 175.995 177.584 -0.030 0.000 1.153 232 A CA -0.415 51.524 52.037 -0.163 0.000 0.764 232 A CB 0.826 19.862 19.000 0.060 0.000 1.174 232 A HN 0.709 nan 8.150 nan 0.000 0.467 233 D N 1.002 121.380 120.400 -0.037 0.000 2.579 233 D HA 0.746 5.361 4.640 -0.042 0.000 0.257 233 D C -0.944 175.347 176.300 -0.015 0.000 1.176 233 D CA -0.696 53.294 54.000 -0.017 0.000 0.914 233 D CB 1.429 42.210 40.800 -0.033 0.000 1.431 233 D HN 0.274 nan 8.370 nan 0.000 0.454 234 K N -0.133 120.255 120.400 -0.021 0.000 2.581 234 K HA 0.509 4.804 4.320 -0.042 0.000 0.249 234 K C -1.184 175.395 176.600 -0.035 0.000 0.966 234 K CA -0.357 55.914 56.287 -0.028 0.000 0.811 234 K CB 1.581 34.067 32.500 -0.024 0.000 1.223 234 K HN 0.601 nan 8.250 nan 0.000 0.438 235 S N 1.321 116.999 115.700 -0.037 0.000 2.745 235 S HA 0.935 5.380 4.470 -0.042 0.000 0.292 235 S C 0.119 174.712 174.600 -0.012 0.000 1.133 235 S CA -0.458 57.723 58.200 -0.033 0.000 0.998 235 S CB 1.654 64.832 63.200 -0.037 0.000 1.087 235 S HN 0.775 nan 8.310 nan 0.000 0.551 236 G N -1.052 107.756 108.800 0.012 0.000 2.718 236 G HA2 0.734 4.669 3.960 -0.042 0.000 0.295 236 G HA3 0.734 4.669 3.960 -0.042 0.000 0.295 236 G C -1.422 173.502 174.900 0.040 0.000 1.421 236 G CA -0.468 44.658 45.100 0.043 0.000 0.902 236 G HN 1.183 nan 8.290 nan 0.000 0.501 237 A N -0.399 122.432 122.820 0.019 0.000 2.475 237 A HA 1.035 5.330 4.320 -0.042 0.000 0.301 237 A C 0.103 177.705 177.584 0.031 0.000 1.059 237 A CA 0.003 52.050 52.037 0.017 0.000 0.710 237 A CB 1.995 20.976 19.000 -0.031 0.000 1.288 237 A HN 2.115 nan 8.150 nan 0.000 0.408 238 G N -0.251 108.581 108.800 0.053 0.000 2.749 238 G HA2 0.575 4.510 3.960 -0.042 0.000 0.300 238 G HA3 0.575 4.510 3.960 -0.042 0.000 0.300 238 G C -1.147 173.791 174.900 0.063 0.000 1.352 238 G CA -0.535 44.601 45.100 0.060 0.000 0.789 238 G HN 0.584 nan 8.290 nan 0.000 0.509 239 E N -0.363 119.874 120.200 0.062 0.000 2.397 239 E HA 0.324 4.649 4.350 -0.042 0.000 0.254 239 E C 0.224 176.857 176.600 0.055 0.000 1.231 239 E CA -0.180 56.255 56.400 0.058 0.000 0.954 239 E CB 0.388 30.119 29.700 0.052 0.000 1.024 239 E HN 0.465 nan 8.360 nan 0.000 0.481 240 R N -0.574 119.956 120.500 0.049 0.000 3.416 240 R HA -0.208 4.107 4.340 -0.042 0.000 0.263 240 R C 0.804 177.139 176.300 0.059 0.000 1.053 240 R CA 0.894 57.023 56.100 0.047 0.000 0.705 240 R CB -2.293 28.032 30.300 0.041 0.000 1.124 240 R HN 0.920 nan 8.270 nan 0.000 0.444 241 G N -1.029 107.806 108.800 0.059 0.000 2.225 241 G HA2 -0.371 3.564 3.960 -0.042 0.000 0.267 241 G HA3 -0.371 3.564 3.960 -0.042 0.000 0.267 241 G C 0.069 175.019 174.900 0.084 0.000 1.024 241 G CA 0.415 45.554 45.100 0.065 0.000 0.784 241 G HN 0.465 nan 8.290 nan 0.000 0.507 242 S N -0.642 115.112 115.700 0.090 0.000 2.548 242 S HA 0.702 5.147 4.470 -0.042 0.000 0.277 242 S C 0.408 175.074 174.600 0.111 0.000 1.315 242 S CA -0.006 58.266 58.200 0.120 0.000 1.050 242 S CB 1.805 65.076 63.200 0.118 0.000 0.918 242 S HN 0.770 nan 8.310 nan 0.000 0.497 243 R N 0.661 121.243 120.500 0.136 0.000 2.629 243 R HA 0.661 4.975 4.340 -0.042 0.000 0.266 243 R C -0.694 175.680 176.300 0.123 0.000 1.051 243 R CA -0.115 56.045 56.100 0.101 0.000 0.895 243 R CB 1.516 31.852 30.300 0.061 0.000 1.246 243 R HN 0.857 nan 8.270 nan 0.000 0.459 244 G N 2.037 110.880 108.800 0.071 0.000 2.623 244 G HA2 0.623 4.558 3.960 -0.042 0.000 0.290 244 G HA3 0.623 4.558 3.960 -0.042 0.000 0.290 244 G C -1.869 172.953 174.900 -0.129 0.000 1.437 244 G CA -0.458 44.615 45.100 -0.045 0.000 0.798 244 G HN 0.658 nan 8.290 nan 0.000 0.488 245 I N 0.106 120.507 120.570 -0.282 0.000 2.787 245 I HA 0.643 4.788 4.170 -0.042 0.000 0.294 245 I C -1.290 174.677 176.117 -0.251 0.000 1.365 245 I CA -1.327 59.859 61.300 -0.190 0.000 1.029 245 I CB 2.153 40.091 38.000 -0.103 0.000 1.313 245 I HN 0.711 nan 8.210 nan 0.000 0.431 246 I N 4.454 124.934 120.570 -0.150 0.000 2.569 246 I HA 1.010 5.155 4.170 -0.042 0.000 0.296 246 I C -0.828 175.268 176.117 -0.034 0.000 1.028 246 I CA -0.443 60.792 61.300 -0.107 0.000 1.082 246 I CB 1.881 39.847 38.000 -0.057 0.000 1.264 246 I HN 0.661 nan 8.210 nan 0.000 0.429 247 A N 3.849 126.669 122.820 -0.000 0.000 2.612 247 A HA 0.904 5.199 4.320 -0.042 0.000 0.293 247 A C -1.414 176.230 177.584 0.100 0.000 1.075 247 A CA -0.486 51.579 52.037 0.046 0.000 0.680 247 A CB 1.610 20.635 19.000 0.042 0.000 1.279 247 A HN 1.307 nan 8.150 nan 0.000 0.411 248 A N 1.132 124.045 122.820 0.154 0.000 2.304 248 A HA 0.801 5.096 4.320 -0.042 0.000 0.314 248 A C -0.450 177.336 177.584 0.336 0.000 1.187 248 A CA -0.286 51.891 52.037 0.232 0.000 0.810 248 A CB 0.234 19.384 19.000 0.250 0.000 1.183 248 A HN 2.112 nan 8.150 nan 0.000 0.487 249 L N 0.134 121.585 121.223 0.380 0.000 2.491 249 L HA 1.096 5.411 4.340 -0.042 0.000 0.254 249 L C -0.191 176.944 176.870 0.441 0.000 1.048 249 L CA -0.723 54.382 54.840 0.442 0.000 0.855 249 L CB 2.022 44.293 42.059 0.354 0.000 1.466 249 L HN 1.228 nan 8.230 nan 0.000 0.409 250 G N -0.110 108.863 108.800 0.289 0.000 2.387 250 G HA2 0.505 4.440 3.960 -0.042 0.000 0.294 250 G HA3 0.505 4.440 3.960 -0.042 0.000 0.294 250 G C -3.448 171.009 174.900 -0.738 0.000 1.509 250 G CA -0.644 44.356 45.100 -0.167 0.000 0.806 250 G HN 0.537 nan 8.290 nan 0.000 0.546 251 P HA 0.315 nan 4.420 nan 0.000 0.276 251 P C -0.195 176.683 177.300 -0.705 0.000 1.261 251 P CA 0.273 62.290 63.100 -1.806 0.000 0.800 251 P CB 0.934 31.553 31.700 -1.801 0.000 1.066 252 D N -0.007 120.097 120.400 -0.493 0.000 2.689 252 D HA -0.179 4.436 4.640 -0.042 0.000 0.237 252 D C 1.072 177.296 176.300 -0.127 0.000 1.148 252 D CA 1.879 55.747 54.000 -0.219 0.000 0.656 252 D CB -1.756 38.928 40.800 -0.194 0.000 1.050 252 D HN 0.804 nan 8.370 nan 0.000 0.426 253 G N 0.026 108.799 108.800 -0.046 0.000 2.175 253 G HA2 -0.334 3.601 3.960 -0.042 0.000 0.265 253 G HA3 -0.334 3.601 3.960 -0.042 0.000 0.265 253 G C 0.123 174.995 174.900 -0.046 0.000 0.979 253 G CA 1.010 46.141 45.100 0.052 0.000 0.663 253 G HN 0.810 nan 8.290 nan 0.000 0.533 254 K N -0.298 120.012 120.400 -0.149 0.000 2.464 254 K HA 0.627 4.922 4.320 -0.042 0.000 0.253 254 K C -3.360 173.072 176.600 -0.279 0.000 0.933 254 K CA -2.356 53.727 56.287 -0.341 0.000 0.801 254 K CB 3.424 35.781 32.500 -0.237 0.000 1.271 254 K HN 0.070 nan 8.250 nan 0.000 0.430 255 P HA 0.057 nan 4.420 nan 0.000 0.279 255 P C 0.008 177.312 177.300 0.007 0.000 1.239 255 P CA -0.290 62.779 63.100 -0.051 0.000 0.789 255 P CB 1.177 32.852 31.700 -0.043 0.000 0.933 256 S N 1.577 117.371 115.700 0.157 0.000 2.744 256 S HA 0.251 4.696 4.470 -0.042 0.000 0.265 256 S C 0.535 175.227 174.600 0.154 0.000 1.065 256 S CA -0.393 57.892 58.200 0.140 0.000 1.191 256 S CB 0.449 63.752 63.200 0.173 0.000 1.150 256 S HN 0.471 nan 8.310 nan 0.000 0.646 257 R N 0.073 120.718 120.500 0.243 0.000 2.707 257 R HA 0.678 4.993 4.340 -0.042 0.000 0.272 257 R C -2.004 174.394 176.300 0.164 0.000 1.011 257 R CA -0.685 55.504 56.100 0.148 0.000 0.893 257 R CB 1.571 31.926 30.300 0.092 0.000 1.233 257 R HN 0.279 nan 8.270 nan 0.000 0.464 258 I N 3.144 123.758 120.570 0.073 0.000 2.441 258 I HA 0.431 4.576 4.170 -0.042 0.000 0.295 258 I C -0.736 175.384 176.117 0.005 0.000 0.994 258 I CA -0.977 60.358 61.300 0.059 0.000 1.144 258 I CB 2.108 40.125 38.000 0.028 0.000 1.314 258 I HN 0.243 nan 8.210 nan 0.000 0.445 259 V N 6.814 126.733 119.914 0.008 0.000 2.656 259 V HA 0.485 4.580 4.120 -0.042 0.000 0.307 259 V C -0.541 175.490 176.094 -0.104 0.000 1.051 259 V CA -0.651 61.607 62.300 -0.070 0.000 0.893 259 V CB 2.438 34.288 31.823 0.045 0.000 0.999 259 V HN 0.366 nan 8.190 nan 0.000 0.426 260 V N 5.999 125.794 119.914 -0.199 0.000 2.531 260 V HA 0.594 4.689 4.120 -0.042 0.000 0.301 260 V C -0.636 175.311 176.094 -0.245 0.000 1.034 260 V CA -0.338 61.821 62.300 -0.234 0.000 0.865 260 V CB 1.876 33.600 31.823 -0.165 0.000 0.995 260 V HN 0.712 nan 8.190 nan 0.000 0.424 261 I N 5.216 125.592 120.570 -0.325 0.000 2.499 261 I HA 0.555 4.700 4.170 -0.042 0.000 0.288 261 I C -1.388 174.468 176.117 -0.434 0.000 1.048 261 I CA -0.495 60.695 61.300 -0.184 0.000 1.062 261 I CB 2.053 40.048 38.000 -0.008 0.000 1.238 261 I HN 0.495 nan 8.210 nan 0.000 0.426 262 Y N 2.947 123.094 120.300 -0.255 0.000 2.512 262 Y HA 0.646 5.170 4.550 -0.044 0.000 0.348 262 Y C 0.142 175.848 175.900 -0.323 0.000 0.990 262 Y CA -0.732 57.168 58.100 -0.334 0.000 1.033 262 Y CB 2.644 40.742 38.460 -0.605 0.000 1.259 262 Y HN 0.413 nan 8.280 nan 0.000 0.461 263 T N 0.888 115.534 114.554 0.153 0.000 2.923 263 T HA 0.631 4.956 4.350 -0.042 0.000 0.311 263 T C -1.415 173.471 174.700 0.310 0.000 1.183 263 T CA -0.336 61.910 62.100 0.243 0.000 1.020 263 T CB 1.730 70.690 68.868 0.153 0.000 1.165 263 T HN 0.715 nan 8.240 nan 0.000 0.482 264 T N 0.986 115.738 114.554 0.330 0.000 2.853 264 T HA 0.598 4.923 4.350 -0.042 0.000 0.311 264 T C 0.691 175.478 174.700 0.144 0.000 1.307 264 T CA 0.936 63.166 62.100 0.216 0.000 1.019 264 T CB 0.844 69.837 68.868 0.208 0.000 1.264 264 T HN 1.839 nan 8.240 nan 0.000 0.497 265 G N 1.651 110.507 108.800 0.094 0.000 2.176 265 G HA2 -0.185 3.749 3.960 -0.042 0.000 0.232 265 G HA3 -0.185 3.749 3.960 -0.042 0.000 0.232 265 G C 0.337 175.274 174.900 0.062 0.000 0.986 265 G CA 0.507 45.646 45.100 0.065 0.000 0.643 265 G HN 1.142 nan 8.290 nan 0.000 0.522 266 S N -0.387 115.356 115.700 0.071 0.000 2.580 266 S HA 0.521 4.966 4.470 -0.042 0.000 0.274 266 S C 1.153 175.781 174.600 0.047 0.000 1.329 266 S CA 0.133 58.369 58.200 0.059 0.000 1.036 266 S CB 1.338 64.576 63.200 0.062 0.000 0.919 266 S HN 0.277 nan 8.310 nan 0.000 0.515 267 Q N 1.594 121.417 119.800 0.039 0.000 2.384 267 Q HA 0.251 4.566 4.340 -0.042 0.000 0.207 267 Q C 0.722 176.740 176.000 0.030 0.000 0.904 267 Q CA 0.010 55.832 55.803 0.032 0.000 0.933 267 Q CB 0.409 29.163 28.738 0.027 0.000 1.077 267 Q HN 0.815 nan 8.270 nan 0.000 0.522 268 A N 1.266 124.105 122.820 0.031 0.000 2.429 268 A HA 0.215 4.510 4.320 -0.042 0.000 0.242 268 A C 0.652 178.252 177.584 0.027 0.000 1.088 268 A CA 0.111 52.164 52.037 0.026 0.000 0.784 268 A CB 0.024 19.039 19.000 0.025 0.000 1.038 268 A HN 0.306 nan 8.150 nan 0.000 0.501 269 T N -0.674 113.894 114.554 0.022 0.000 2.813 269 T HA 0.260 4.585 4.350 -0.042 0.000 0.297 269 T C 1.084 175.798 174.700 0.022 0.000 1.036 269 T CA 0.420 62.533 62.100 0.022 0.000 1.044 269 T CB 0.333 69.211 68.868 0.018 0.000 0.993 269 T HN 0.645 nan 8.240 nan 0.000 0.535 270 M N 1.702 121.316 119.600 0.024 0.000 2.080 270 M HA -0.137 4.318 4.480 -0.042 0.000 0.260 270 M C 1.896 178.204 176.300 0.015 0.000 1.068 270 M CA 2.232 57.545 55.300 0.022 0.000 1.109 270 M CB -1.000 31.615 32.600 0.024 0.000 1.342 270 M HN 0.847 nan 8.290 nan 0.000 0.405 271 D N -1.283 119.124 120.400 0.012 0.000 2.218 271 D HA -0.228 4.387 4.640 -0.042 0.000 0.204 271 D C 1.738 178.041 176.300 0.004 0.000 0.976 271 D CA 1.496 55.499 54.000 0.006 0.000 0.853 271 D CB -0.663 40.140 40.800 0.005 0.000 0.939 271 D HN 0.490 nan 8.370 nan 0.000 0.481 272 E N 1.085 121.290 120.200 0.007 0.000 2.152 272 E HA -0.068 4.257 4.350 -0.042 0.000 0.192 272 E C 2.218 178.822 176.600 0.007 0.000 0.983 272 E CA 0.792 57.196 56.400 0.006 0.000 0.818 272 E CB -0.040 29.666 29.700 0.009 0.000 0.758 272 E HN 0.296 nan 8.360 nan 0.000 0.467 273 R N 0.032 120.540 120.500 0.013 0.000 2.075 273 R HA -0.001 4.313 4.340 -0.042 0.000 0.232 273 R C 2.016 178.320 176.300 0.007 0.000 1.126 273 R CA 1.287 57.397 56.100 0.017 0.000 0.963 273 R CB -0.320 29.996 30.300 0.028 0.000 0.858 273 R HN 0.149 nan 8.270 nan 0.000 0.435 274 N N 0.868 119.570 118.700 0.002 0.000 2.120 274 N HA -0.180 4.535 4.740 -0.042 0.000 0.188 274 N C 1.720 177.222 175.510 -0.013 0.000 1.024 274 N CA 1.168 54.214 53.050 -0.006 0.000 0.852 274 N CB -0.250 38.233 38.487 -0.008 0.000 1.003 274 N HN 0.104 nan 8.380 nan 0.000 0.424 275 R N 1.060 121.553 120.500 -0.012 0.000 2.083 275 R HA -0.073 4.242 4.340 -0.042 0.000 0.237 275 R C 1.944 178.230 176.300 -0.024 0.000 1.137 275 R CA 1.356 57.445 56.100 -0.018 0.000 0.951 275 R CB -0.185 30.106 30.300 -0.015 0.000 0.851 275 R HN 0.161 nan 8.270 nan 0.000 0.434 276 Q N 0.194 119.981 119.800 -0.021 0.000 2.084 276 Q HA -0.138 4.177 4.340 -0.042 0.000 0.202 276 Q C 2.268 178.244 176.000 -0.039 0.000 0.978 276 Q CA 1.758 57.543 55.803 -0.030 0.000 0.844 276 Q CB -0.227 28.500 28.738 -0.020 0.000 0.898 276 Q HN 0.472 nan 8.270 nan 0.000 0.426 277 I N 0.451 121.004 120.570 -0.028 0.000 2.252 277 I HA -0.239 3.906 4.170 -0.042 0.000 0.245 277 I C 2.312 178.409 176.117 -0.033 0.000 1.102 277 I CA 0.983 62.265 61.300 -0.029 0.000 1.385 277 I CB -0.414 37.574 38.000 -0.021 0.000 1.064 277 I HN 0.054 nan 8.210 nan 0.000 0.414 278 A N 0.380 123.180 122.820 -0.033 0.000 1.940 278 A HA -0.231 4.064 4.320 -0.042 0.000 0.219 278 A C 2.228 179.785 177.584 -0.045 0.000 1.176 278 A CA 1.717 53.731 52.037 -0.039 0.000 0.631 278 A CB -0.554 18.423 19.000 -0.039 0.000 0.814 278 A HN 0.452 nan 8.150 nan 0.000 0.446 279 E N -0.527 119.645 120.200 -0.047 0.000 2.150 279 E HA -0.102 4.223 4.350 -0.042 0.000 0.193 279 E C 1.856 178.417 176.600 -0.064 0.000 0.985 279 E CA 0.969 57.337 56.400 -0.053 0.000 0.814 279 E CB -0.232 29.437 29.700 -0.052 0.000 0.752 279 E HN 0.715 nan 8.360 nan 0.000 0.466 280 I N 0.784 121.305 120.570 -0.081 0.000 2.252 280 I HA -0.163 3.982 4.170 -0.042 0.000 0.245 280 I C 2.536 178.620 176.117 -0.054 0.000 1.102 280 I CA 1.083 62.310 61.300 -0.122 0.000 1.385 280 I CB -0.428 37.467 38.000 -0.174 0.000 1.064 280 I HN 0.139 nan 8.210 nan 0.000 0.414 281 G N 0.506 109.293 108.800 -0.021 0.000 2.422 281 G HA2 -0.230 3.705 3.960 -0.042 0.000 0.218 281 G HA3 -0.230 3.705 3.960 -0.042 0.000 0.218 281 G C 1.863 176.755 174.900 -0.013 0.000 1.146 281 G CA 0.806 45.911 45.100 0.009 0.000 0.769 281 G HN 0.484 nan 8.290 nan 0.000 0.547 282 A N 0.616 123.413 122.820 -0.039 0.000 1.902 282 A HA -0.015 4.280 4.320 -0.042 0.000 0.217 282 A C 2.642 180.223 177.584 -0.005 0.000 1.181 282 A CA 2.312 54.319 52.037 -0.050 0.000 0.623 282 A CB -0.808 18.160 19.000 -0.054 0.000 0.818 282 A HN 0.446 nan 8.150 nan 0.000 0.443 283 S N -0.547 115.165 115.700 0.020 0.000 2.368 283 S HA -0.155 4.290 4.470 -0.042 0.000 0.225 283 S C 1.987 176.692 174.600 0.175 0.000 1.030 283 S CA 1.526 59.784 58.200 0.096 0.000 0.999 283 S CB -0.523 62.678 63.200 0.000 0.000 0.844 283 S HN 0.627 nan 8.310 nan 0.000 0.459 284 L N 1.550 122.858 121.223 0.141 0.000 2.042 284 L HA -0.036 4.279 4.340 -0.042 0.000 0.210 284 L C 1.985 179.074 176.870 0.365 0.000 1.076 284 L CA 1.829 56.823 54.840 0.257 0.000 0.749 284 L CB -0.642 41.589 42.059 0.287 0.000 0.893 284 L HN 0.312 nan 8.230 nan 0.000 0.432 285 I N 0.009 120.696 120.570 0.196 0.000 2.233 285 I HA -0.232 3.913 4.170 -0.042 0.000 0.243 285 I C 2.520 178.697 176.117 0.101 0.000 1.093 285 I CA 1.515 62.855 61.300 0.067 0.000 1.380 285 I CB -1.340 36.481 38.000 -0.299 0.000 1.067 285 I HN 0.472 nan 8.210 nan 0.000 0.413 286 K N 0.835 121.245 120.400 0.017 0.000 2.032 286 K HA -0.216 4.079 4.320 -0.042 0.000 0.209 286 K C 1.389 177.882 176.600 -0.179 0.000 1.048 286 K CA 1.784 58.006 56.287 -0.109 0.000 0.927 286 K CB -0.180 32.206 32.500 -0.190 0.000 0.712 286 K HN 0.367 nan 8.250 nan 0.000 0.441 287 H N -0.812 118.271 119.070 0.020 0.000 2.567 287 H HA 0.065 4.596 4.556 -0.042 0.000 0.294 287 H C 0.011 175.446 175.328 0.177 0.000 1.050 287 H CA -0.422 55.601 56.048 -0.041 0.000 1.168 287 H CB -0.231 29.279 29.762 -0.421 0.000 1.422 287 H HN 0.280 nan 8.280 nan 0.000 0.562 288 W N 0.000 121.388 121.300 0.146 0.000 2.388 288 W HA 0.000 4.634 4.660 -0.043 0.000 0.303 288 W CA 0.000 57.470 57.345 0.209 0.000 1.226 288 W CB 0.000 29.652 29.460 0.320 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535